InChI=1/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3

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Search term: C5H10O
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Inherent Properties, Identifiers and References

ChemSpider ID:	7959
Empirical Formula:	C₅H₁₀O
Molecular Weight:	86.1323
Nominal Mass:	86 Da
Average Mass:	86.1323 Da
Monoisotopic Mass:	86.073165 Da

Systematic Name:

2-methylbut-3-en-2-ol

SMILES:

OC(\C=C)(C)C

InChI:

InChI=1/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3

InChIKey:

HNVRRHSXBLFLIG-UHFFFAOYAW

Original Reference(s)

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Data Source	External ID(s)
Alfa Aesar	B20790
CambridgeSoft Corporation	6395
ChemDB	5199633
ChemExper Chemical Directory	sGQ@@dtuR@@
ChemIDplus	000115184
DiscoveryGate	8257
DTP/NCI	15977
EINECS	N/A
LeadScope	LS-47240
NIST	2816264007, 3260023686
NIST Chemistry WebBook	3260023686
PubChem	8257
Sigma-Aldrich	136816_ALDRICH, 66090_FLUKA, W503908_ALDRICH
Thomson Pharma	00346610, 02304718
ZINC	ZINC01733761

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Supplemental Information

User Data

experimental physchem properties

Melting Point: -28

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: 98-99

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: 13(55F)

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

Specific Gravity: 0.824

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: 1.4180

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

miscellaneous

Safety: DANGER: FLAMMABLE, irritates skin and eyes

See Chemical Safety

Names and Synonyms

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

.alpha.,.alpha.-Dimethylallyl alcohol

1, 1-Dimethyl-2-propenol

1, 1-Dimethyl-2-propyn-1-ol carbamate

1, 1-Dimethylallyl alcohol

1, 1-Dimethylpropargyl alcohol

1,1-Dimethyl-2-propanol

1,1-Dimethyl-2-propenol

1,1-Dimethylallyl alchol

1,1-Dimethylallyl alcohol

1,1-Dimethylpropynol

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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

136816_ALDRICH

66090_FLUKA

AI3-23121

AI3-23122

BRN 0635746

BRN 1698263

NSC 15977

NSC 523

NSC15977

NSC523

More...

Predicted Properties

LogP:	ACD/LogP: 0.87 XLogP: 0.80	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.87	ACD/LogD (pH 7.4):	0.87
ACD/BCF (pH 5.5):	2.68	ACD/BCF (pH 7.4):	2.68
ACD/KOC (pH 5.5):	70.48	ACD/KOC (pH 7.4):	70.48
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	2	Polar Surface Area:	9.23 Å²
Index of Refraction:	1.423	Molar Refractivity:	26.43 cm³
Molar Volume:	103.7 cm³	Polarizability:	10.48 10^-24cm³
Surface Tension:	24.9 dyne/cm	Density:	0.83 g/cm³
Flash Point:	12.8 °C	Enthalpy of Vaporization:	39.39 kJ/mol
Boiling Point:	98.5 °C at 760 mmHg	Vapour Pressure:	22.9 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  93.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -62.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  23.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -28 deg C
    BP  (exp database):  97 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.874e+004
       log Kow used: 1.08 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52755 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.08E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.441E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -3.070  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5226
   Biowin2 (Non-Linear Model)     :   0.5156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7967  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5429
   Biowin6 (MITI Non-Linear Model):   0.6370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1221
 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):  2.95E+003 Pa (22.1 mm Hg)
  Log Koa (Koawin est  ): 4.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-009 
       Octanol/air (Koa) model:  3.47E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.68E-008 
       Mackay model           :  8.14E-008 
       Octanol/air (Koa) model:  2.77E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4736 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.672 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.91E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.923
      Log Koc:  0.466 

 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 = 0.135 (BCF = 1.365)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      27.07  hours   (1.128 days)
    Half-Life from Model Lake :      373.1  hours   (15.55 days)

 Removal In Wastewater Treatment:
    Total removal:               3.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                1.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.619           3.46         1000       
   Water     44              360          1000       
   Soil      55.3            720          1000       
   Sediment  0.0896          3.24e+003    0          
     Persistence Time: 321 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 6, 0, 0, 3, 0, 0, 0, 0, 2, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.35
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.18
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.09
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.02
Other Enzymes	NA, neuraminidase	1a4g	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Serine Proteases	Thrombin	1ba8	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00