InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3

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Search term: BTANRVKWQNVYAZ-UHFFFAOYAZ
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Inherent Properties, Identifiers and References

ChemSpider ID:	6320
Empirical Formula:	C₄H₁₀O
Molecular Weight:	74.1216
Nominal Mass:	74 Da
Average Mass:	74.1216 Da
Monoisotopic Mass:	74.073165 Da

Systematic Name:

butan-2-ol

SMILES:

OC(C)CC

InChI:

InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3

InChIKey:

BTANRVKWQNVYAZ-UHFFFAOYAZ

Std. InChI:

InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3

Std. InChIKey:

BTANRVKWQNVYAZ-UHFFFAOYSA-N

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Associated Data Sources and Commercial Suppliers

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PubMed Articles

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Supplemental Information

Links & References

Linnan He and Peter C. Jurs. Assessing the Reliability of a QSAR Model's Predictions, J. Mol. Graphics Modell. 2005, 23(6), 503-523

[DOI: 10.1016/j.jmgm.2005.03.003]

The URL links to the dataset on QSAR world. 322 organic compounds, with fathead minnow acute toxicity as activity of interest, have been given in the paper.

Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493

[DOI: 10.1021/ci000392t]

The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.

HPLC of sec-Butanol on Rezex ROA-Organic Acid H+ with RI Detection

User Data

experimental physchem properties

Melting Point: -115

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: -115

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: -115

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: -115 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 98-101

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 98-101

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 98-101

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 211F

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 98 C

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 26(79F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 26(79F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 26(79F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 75F

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 26C

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Freezing Point: -175F

No description available

Specific Gravity: 0.808

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 0.808

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 0.808

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 0.81

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.3970

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Refraction Index: 1.3970

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Refraction Index: 1.3970

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Solubility: 16%

No description available

Ionization Potential: 10.10 eV

No description available

Vapor Pressure: 12 mmHg

No description available

miscellaneous

Appearance: Colorless liquid with a strong, pleasant odor.

Visual appearance of the given substance.

Appearance: Colourless liquid

Visual appearance of the given substance.

Stability: Stable. Flammable. Substances to be avoided include acids, acid chlorides, acid anhydrides,oxidizing agents and halogens.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 2193 mg kg-1, SKN-RAT LD50 > 2000 mg kg-1, IPR-RAT LD50 1193 mg kg-1, IVN-RAT LD50 138 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: DANGER: FLAMMABLE, causes CNS effects, irritates skin & eyes

See Chemical Safety

Safety: DANGER: FLAMMABLE, causes CNS effects, irritates skin & eyes

See Chemical Safety

Safety: DANGER: FLAMMABLE, causes CNS effects, irritates skin & eyes

See Chemical Safety

Safety: Safety glasses; adequate ventilation.

See Chemical Safety

First Aid: Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately

No description available

Exposure Routes: inhalation, ingestion, skin and/or eye contact

No description available

Symptoms: Irritation eyes, skin, nose, throat; narcosis

No description available

Target Organs: Eyes, skin, respiratory system, central nervous system

No description available

Incompatibilities and Reactivities: Strong oxidizers, organic peroxides, perchloric & permonosulfuric acids

No description available

Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation

No description available

Exposure Limits: NIOSH REL : TWA 100 ppm (305 mg/m 3 ) ST 150 ppm (455 mg/m 3 ) OSHA PEL ?: TWA 150 ppm (450 mg/m 3 )

No description available

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(±)-2-Butanol

.+/-.-2-Butanol

15892-23-6 [RN]

240-029-8 [EINECS/ELINCS]

2-butanol

Butan-2-ol

DL-Butan-2-ol

dl-Methylethylcarbinol

dl-sec-Butanol

methyl-2-propanol

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...)

ACD/Labs Predicted Properties

ACD/LogP:	0.69	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.69	ACD/LogD (pH 7.4):	0.69
ACD/BCF (pH 5.5):	1.97	ACD/BCF (pH 7.4):	1.97
ACD/KOC (pH 5.5):	56.63	ACD/KOC (pH 7.4):	56.63
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	2	Polar Surface Area:	9.23 Å²
Index of Refraction:	1.393	Molar Refractivity:	22.07 cm³
Molar Volume:	92.4 cm³	Polarizability:	8.75 10^-24cm³
Surface Tension:	24.3 dyne/cm	Density:	0.801 g/cm³
Flash Point:	26.7 °C	Enthalpy of Vaporization:	40.75 kJ/mol
Boiling Point:	96.6 °C at 760 mmHg	Vapour Pressure:	25.2 mmHg at 25°C

(Details...)

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.77
    Log Kow (Exper. database match) =  0.61
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  91.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  20.6  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -114.7 deg C
    BP  (exp database):  99.5 deg C
    VP  (exp database):  6.70E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.304e+005
       log Kow used: 0.61 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.81e+005 mg/L (25 deg C)
        Exper. Ref:  HEFTER,GT (1984A)
     Water Sol (Exper. database match) =  1.25e+005 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0288e+005 mg/L
    Wat Sol (Exper. database match) =  181000.00
       Exper. Ref:  HEFTER,GT (1984A)
    Wat Sol (Exper. database match) =  125000.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.99E-006  atm-m3/mole
   Group Method:   1.62E-005  atm-m3/mole
   Exper Database: 9.06E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.541E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (exp database)
  Log Kaw used:  -3.431  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.041
      Log Koa (experimental database):  3.850

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8710
   Biowin2 (Non-Linear Model)     :   0.9558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1953  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8702  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6523
   Biowin6 (MITI Non-Linear Model):   0.8530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6698
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  893 Pa (6.7 mm Hg)
  Log Koa (Exp database): 3.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E-009 
       Octanol/air (Koa) model:  1.74E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-007 
       Mackay model           :  2.69E-007 
       Octanol/air (Koa) model:  1.39E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9751 E-12 cm3/molecule-sec
      Half-Life =     1.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.867 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.95E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.048
      Log Koc:  0.311 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (expkow database)

 Volatilization from Water:
    Henry LC:  9.06E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      56.51  hours   (2.355 days)
    Half-Life from Model Lake :      688.7  hours   (28.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.15            26.7         1000       
   Water     45.7            360          1000       
   Soil      51              720          1000       
   Sediment  0.0869          3.24e+003    0          
     Persistence Time: 338 hr

(Details...)

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 8, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	1.00
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.78
Metalloenzymes	ADA, adenosine deaminase	1stw	0.35
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.02
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.02
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00

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Spectra

Royal Society of Chemistry