InChI=1/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	10362
Empirical Formula:	C₁₀H₁₆O
Molecular Weight:	152.2334
Nominal Mass:	152 Da
Average Mass:	152.2334 Da
Monoisotopic Mass:	152.120115 Da

Systematic Name:

(4-isopropenyl-1-cyclohexenyl)methanol

SMILES:

OC/C1=C/CC(\C(=C)C)CC1

InChI:

InChI=1/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3

InChIKey:

NDTYTMIUWGWIMO-UHFFFAOYAB

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Supplemental Information

User Data

experimental physchem properties

Boiling Point: 119° (11 mm Hg)

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

Specific Gravity: 0.956-0.963

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: 1.495-1.505

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

Appearance: Colourless to pale-yellow, dense, oily liquid; characteristic odour similar to linalool and terpineol

Visual appearance of the given substance.

Source: Ocimum gratissimum

No description available

Drug Status: experimental

No description available

Chemical Class: terpene

No description available

Names and Synonyms

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

(4-Isopropenyl-1-cyclohexen-1-yl)methanol

[4-(1-Methylethenyl)-1-cyclohexen-1-yl]methanol

[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol

1,8-p-Menthadien-7-ol

1-Cyclohexene-1-methanol, 4- (1-methylethenyl)

208-639-9 [EINECS/ELINCS]

536-59-4 [RN]

perilla alcohol

Perillic alcohol

Dihydrocuminic alcohol

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: 3.30 XLogP: 1.80	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.3	ACD/LogD (pH 7.4):	3.3
ACD/BCF (pH 5.5):	188.6	ACD/BCF (pH 7.4):	188.6
ACD/KOC (pH 5.5):	1480.63	ACD/KOC (pH 7.4):	1480.63
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	9.23 Å²
Index of Refraction:	1.491	Molar Refractivity:	46.87 cm³
Molar Volume:	161.8 cm³	Polarizability:	18.58 10^-24cm³
Surface Tension:	32.1 dyne/cm	Density:	0.94 g/cm³
Flash Point:	99.6 °C	Enthalpy of Vaporization:	55.57 kJ/mol
Boiling Point:	241.2 °C at 760 mmHg	Vapour Pressure:	0.00628 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.36
    Log Kow (Exper. database match) =  3.17
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00478  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  244 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  471
       log Kow used: 3.17 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.033E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (exp database)
  Log Kaw used:  -3.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8338
   Biowin2 (Non-Linear Model)     :   0.8770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0227  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7575  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5604
   Biowin6 (MITI Non-Linear Model):   0.5620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3741
 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):  0.611 Pa (0.00458 mm Hg)
  Log Koa (Koawin est  ): 6.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91E-006 
       Octanol/air (Koa) model:  6.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000177 
       Mackay model           :  0.000393 
       Octanol/air (Koa) model:  5.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.4907 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000285 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.35
      Log Koc:  1.888 

 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 = 1.741 (BCF = 55.07)
       log Kow used: 3.17 (expkow database)

 Volatilization from Water:
    Henry LC:  1.39E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      53.23  hours   (2.218 days)
    Half-Life from Model Lake :      684.2  hours   (28.51 days)

 Removal In Wastewater Treatment:
    Total removal:               8.12  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.26  percent
    Total to Air:                0.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0509          0.458        1000       
   Water     24.5            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.566           3.24e+003    0          
     Persistence Time: 451 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 10, 0, 2, 3, 0, 0, 0, 0, 4, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme;	1o86	0.03
Other Enzymes	AChE, acetylcholinesterase;	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase;	1stw	0.00
Other Enzymes	AmpC, AmpC beta-lactamase;	1xgj	0.00
Nuclear Hormone Receptors	AR, androgen receptor;	1xq2	0.00
Kinases	CDK2, cyclindependent kinase 2;	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase;	1h1d	0.00
Other Enzymes	cyclooxygenase-2	1cx2	0.00
Folate Enzymes	DHFR, dihydrofolate reductase;	3dfr	0.00
Kinases	EGFr, epidermal growth factor receptor;	1m17	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.02
Kinases	FGFr1, fibroblast growth factor receptor kinase;	1agw	0.00
Serine Proteases	FXa, factor Xa;	1f0r	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase;	1c2t	0.00
Other Enzymes	GPB, glycogen phosphorylase â;	1a8i	0.01
Nuclear Hormone Receptors	GR, glucocorticoid receptor;	1m2z	0.10
Other Enzymes	HIVPR, HIV protease;	1hpx	0.01
Other Enzymes	HIVRT, HIV reverse transcriptase;	1rt1	0.00
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase;	1hw8	0.18
Kinases	HSP90, human heat shock protein 90;	1uy6	0.01
Other Enzymes	InhA, enoyl ACP reductase;	1p44	0.00
Nuclear Hormone Receptors	MR, mineralocorticoid receptor;	2aa2	0.01
Other Enzymes	NA, neuraminidase;	1a4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein;	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase;	1efy	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase;		0.02
Other Enzymes	PNP, purine nucleoside phosphorylase;	1b8o	0.01
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor ç;	1fm9	0.03
Nuclear Hormone Receptors	PR, progesterone receptor;	1sr7	0.11
Nuclear Hormone Receptors	RXRa, retinoic X receptor R;	1mvc	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase;	1a7a	0.00
Kinases	SRC, tyrosine kinase SRC;	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Kinases	TK, thymidine kinase;	1kim	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor;	1vr2	0.00