InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2

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Inherent Properties, Identifiers and References

ChemSpider ID:	7678
Empirical Formula:	C₆H₁₂O
Molecular Weight:	100.1589
Nominal Mass:	100 Da
Average Mass:	100.1589 Da
Monoisotopic Mass:	100.088815 Da

Systematic Name:

cyclohexanol

SMILES:

OC1CCCCC1

InChI:

InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2

InChIKey:

HPXRVTGHNJAIIH-UHFFFAOYAN

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Wikipedia Article(s)

Cyclohexanol is a secondary alcohol, formula C₆H₁₁OH, consisting of a cyclohexane ring with one hydrogen substituent replaced by a hydroxyl group . It can be oxidized to cyclohexanone by chromic acid (formed by dissolving sodium dichromate in water and concentrated sulfuric acid). The oxidation will stop at cyclohexanone, as a stronger oxidizing agent is required to break the carbon bond. Refractive index = 1.465 Read more... or Edit at Wikipedia...

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Supplemental Information

Links & References

E. L. Willighagen, H. M. G. W. Denissen, R. Wehrens, and L. M. C. Buydens. On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors, J. Chem. Inf. Model., 46 (2), 487-494, 2006

[PubMed: 16562976] [DOI: 10.1021/ci050282s]

User Data

experimental physchem properties

Melting Point: 23-24

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: 20 - 22 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: 160-161

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: 322F

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: 160 - 161 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: 67(152F)

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: 154F

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: 67 C

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: 0.951

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: 0.96

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: 1.4650

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

logP: 1.23

No description available

Solubility: 4%

No description available

Ionization Potential: 10.00 eV

No description available

Vapor Pressure: 1 mmHg

No description available

miscellaneous

Appearance: Sticky solid or colorless to light-yellow liquid (above 77F) with a camphor-like odor.

Visual appearance of the given substance.

Appearance: colourless liquid

Visual appearance of the given substance.

Stability: Stable. Incompatible with oxidizing agents. Reacts violently with oxidizing agents such as hydrogen peroxide and nitric acid, even at room temperature, to form an explosive material.Hygroscopic. Combu stible.

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

Toxicity: ORL-RAT LD50 2060 mg kg-1 , IPR-MUS LD50 1352 mg kg-1 , IVN-MUS LD50 272 mg kg-1, IMS-MUS LD50 1000 mg kg-1, SKN-RBT LD50 > 1000 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: WARNING: Causes CNS effects, skin, eye, & lung irritation

See Chemical Safety

Safety: Safety glasses. Adequate ventilation.

See Chemical Safety

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

No description available

Exposure Routes: inhalation, skin absorption, 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

No description available

Incompatibilities and Reactivities: Strong oxidizers (such as hydrogen peroxide & nitric acid)

No description available

Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily

No description available

Exposure Limits: NIOSH REL : TWA 50 ppm (200 mg/m 3 ) [skin] OSHA PEL ?: TWA 50 ppm (200 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

Cyclohexan-1-ol

108-93-0 [RN]

1-Cyclohexanol

203-630-6 [EINECS/ELINCS]

4-06-00-00020 (Beilstein Handbook Reference) [Beilstein]

Adronal

Adronol

Anol

Cicloesanolo

CXL

More...

Database ID(s)

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

Predicted Properties

LogP:	ACD/LogP: 1.34 XLogP: 1.30 ALOGPS: 1.35	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.34	ACD/LogD (pH 7.4):	1.34
ACD/BCF (pH 5.5):	6.15	ACD/BCF (pH 7.4):	6.15
ACD/KOC (pH 5.5):	127.75	ACD/KOC (pH 7.4):	127.75
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	1	Polar Surface Area:	9.23 Å²
Index of Refraction:	1.477	Molar Refractivity:	29.26 cm³
Molar Volume:	103.4 cm³	Polarizability:	11.59 10^-24cm³
Surface Tension:	32.4 dyne/cm	Density:	0.968 g/cm³
Flash Point:	67.8 °C	Enthalpy of Vaporization:	46.14 kJ/mol
Boiling Point:	159.6 °C at 760 mmHg	Vapour Pressure:	0.876 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.64
    Log Kow (Exper. database match) =  1.23
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.65  (Modified Grain method)
    MP  (exp database):  25.4 deg C
    BP  (exp database):  160.8 deg C
    VP  (exp database):  8.00E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.807 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.366e+004
       log Kow used: 1.23 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.2e+004 mg/L (10 deg C)
        Exper. Ref:  FISHER,WB & VANPEPPEN,JF (1978)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46608 mg/L
    Wat Sol (Exper. database match) =  42000.00
       Exper. Ref:  FISHER,WB & VANPEPPEN,JF (1978)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-006  atm-m3/mole
   Group Method:   3.70E-006  atm-m3/mole
   Exper Database: 4.40E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.545E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (exp database)
  Log Kaw used:  -3.745  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.975
      Log Koa (experimental database):  5.180

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8586
   Biowin2 (Non-Linear Model)     :   0.9373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1378  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8327  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6864
   Biowin6 (MITI Non-Linear Model):   0.8444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4082
 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):  108 Pa (0.807 mm Hg)
  Log Koa (Exp database): 5.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E-008 
       Octanol/air (Koa) model:  3.72E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-006 
       Mackay model           :  2.23E-006 
       Octanol/air (Koa) model:  2.97E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4778 E-12 cm3/molecule-sec
      Half-Life =     0.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.62E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.106
      Log Koc:  0.909 

 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 = 0.247 (BCF = 1.766)
       log Kow used: 1.23 (expkow database)

 Volatilization from Water:
    Henry LC:  4.4E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      134.2  hours   (5.591 days)
    Half-Life from Model Lake :       1548  hours   (64.49 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.75            14.7         1000       
   Water     41.5            360          1000       
   Soil      56.7            720          1000       
   Sediment  0.0882          3.24e+003    0          
     Persistence Time: 362 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 10, 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	0.77
Metalloenzymes	ADA, adenosine deaminase	1stw	0.28
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.07
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	0.03
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
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Serine Proteases	Trypsin	1bju	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
Kinases	HSP90, human heat shock protein 90	1uy6	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