InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	6721
Empirical Formula:	C₁₀H₁₆O
Molecular Weight:	152.2334
Nominal Mass:	152 Da
Average Mass:	152.2334 Da
Monoisotopic Mass:	152.120115 Da

Systematic Name:

6-isopropyl-3-methyl-cyclohex-2-en-1-one

SMILES:

O=C1\C=C(/CCC1C(C)C)C

InChI:

InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3

InChIKey:

YSTPAHQEHQSRJD-UHFFFAOYAC

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Supplemental Information

User Data

experimental physchem properties

Boiling Point: 233-235

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: 0.929-0.934

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: 1.483-1.487

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: clear, light yellowish to yellow liquid

Visual appearance of the given substance.

Names and Synonyms

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

201-942-7 [EINECS/ELINCS]

2-Cyclohexen-1-one, 3-methyl-6- (1-methylethyl)-

3-Methyl-6-(1-methylethyl)-2-cyclohexen-1-one

4-Isopropyl-1-methyl-1-cyclohexen-3-one

6-isopropyl-3-methylcyclohex-2-en-1-one

piperitone

1-Methyl-4-isopropyl-1-cyclohexen-3-one

2-07-00-00075 (Beilstein Handbook Reference) [Beilstein]

2-Cyclohexen-1-one, 3-methyl-6-(1-methylethyl)-

3-Carvomenthenone

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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

Predicted Properties

LogP:	ACD/LogP: 2.41 XLogP: 2.20	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.41	ACD/LogD (pH 7.4):	2.41
ACD/BCF (pH 5.5):	40.02	ACD/BCF (pH 7.4):	40.02
ACD/KOC (pH 5.5):	488.15	ACD/KOC (pH 7.4):	488.15
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.464	Molar Refractivity:	45.97 cm³
Molar Volume:	166.3 cm³	Polarizability:	18.22 10^-24cm³
Surface Tension:	28.9 dyne/cm	Density:	0.915 g/cm³
Flash Point:	90.9 °C	Enthalpy of Vaporization:	46.97 kJ/mol
Boiling Point:	233 °C at 760 mmHg	Vapour Pressure:	0.0572 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.07
    Log Kow (Exper. database match) =  2.85
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.104  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  233 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  273.1
       log Kow used: 2.85 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-005  atm-m3/mole
   Group Method:   2.03E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.628E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (exp database)
  Log Kaw used:  -2.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6819
   Biowin2 (Non-Linear Model)     :   0.5972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8403  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3856
   Biowin6 (MITI Non-Linear Model):   0.3307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2345
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  13.1 Pa (0.0986 mm Hg)
  Log Koa (Koawin est  ): 5.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E-007 
       Octanol/air (Koa) model:  4.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.24E-006 
       Mackay model           :  1.83E-005 
       Octanol/air (Koa) model:  3.86E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.0770 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.364 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.7
      Log Koc:  2.092 

 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 = 1.494 (BCF = 31.22)
       log Kow used: 2.85 (expkow database)

 Volatilization from Water:
    Henry LC:  2.03E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      36.85  hours   (1.535 days)
    Half-Life from Model Lake :      505.4  hours   (21.06 days)

 Removal In Wastewater Treatment:
    Total removal:               5.65  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.45  percent
    Total to Air:                1.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.181           1.57         1000       
   Water     25.1            360          1000       
   Soil      74.4            720          1000       
   Sediment  0.318           3.24e+003    0          
     Persistence Time: 441 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 11, 3, 0, 2, 3, 0, 1, 1, 1, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.39
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.25
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.22
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.03
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00