Results for:
PubChem ID: 16724

(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

Mass-Spectra

Compound Details

Synonymous names
d-Carvone
2244-16-8
(S)-(+)-Carvone
(+)-Carvone
(S)-Carvone
(S)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-enone
D(+)-Carvone
Carvone, (+)-
(+)-(S)-Carvone
D-(+)-Carvone
(S)-(+)-p-Mentha-6,8-dien-2-one
S-(+)-carvone
Carvol
d-Carvone (natural)
(+)-(4S)-carvone
(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
p-Mentha-6,8-dien-2-one, (S)-(+)-
2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-, (5S)-
CCRIS 2385
d-1-Methyl-4-isopropenyl-6-cyclohexen-2-one
CHEBI:15399
UNII-4RWC1CMS3X
2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-, (S)-
4RWC1CMS3X
(S)-d-p-Mentha-6,8,(9)-dien-2-one
(S)-2-Methyl-5-(1-methylvinyl)cyclohex-2-en-1-one
EINECS 218-827-2
d-p-Mentha-6,8,(9)-dien-2-one
(4S)-carvone
DTXSID8020256
AI3-39004
(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CARVONE D-
CARVONE, D-
2-Methyl-4-(1 -methylethenyl)-2-cyclohexene-1 -one
DTXCID00256
(5S)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one
(S)-2-methyl-5-(1-methylethenyl)-2-Cyclohexen-1-one
(S)-5-isopropenyl-2-methylcyclohex-2-en-1-one
d-p-Mentha-6,8(9)-dien-2-one
MFCD00062997
(4S)-p-mentha-1(6),8-dien-2-one
FEMA NO. 2249, (+)-
(S)-5-Isopropenyl-2-methyl-2-cyclohexenone
(5S)-2-methyl-5-(1-methylethenyl)cyclohex-2-en-1-one
Talent
CAS-2244-16-8
(S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
s-carvone
d-carvon
D-?Carvone
(+)carvone
S(+)-Carvone
D-CARVOL
CARVONE D-FORM
Epitope ID:141510
CARVONE D-FORM [MI]
MLS002415723
SCHEMBL184022
(+)-CARVONE [FCC]
D-Carvone, >=96%, FG
CHEMBL501949
(5S)-2-methyl-5-(1-methylvinyl)cyclohex-2-en-1-one
(S)-(+)-Carvone, 96%
(+)-Carvone, analytical standard
HMS3039E10
Tox21_201441
Tox21_302743
s6049
AKOS016843871
AM84798
CS-W014295
DS-4662
HY-W013579
NCGC00091882-01
NCGC00091882-02
NCGC00091882-03
NCGC00091882-04
NCGC00256315-01
NCGC00258992-01
SMR001370898
NS00067074
EN300-393032
O10215
A816212
5-Isopropenyl-2-methyl-2-cyclohexen-1-one, (S)-
Q-200930
Q27889969
Z1255356261
(+)-Carvone, certified reference material, TraceCERT(R)
D-Carvone 2-Methyl-5-(1-methylethenyl)-2-cyclohexene-1-one
0WU
Microorganism:

No

IUPAC name(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESCC1=CCC(CC1=O)C(=C)C
InchiInChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1
FormulaC10H14O
PubChem ID16724
Molweight150.22
LogP2.4
Atoms11
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationketones terpenes
CHEBI-ID15399
Supernatural-IDSN0373343-02

mVOC Specific Details

Boiling Point
DegreeReference
231 median
Volatilization
The Henry's Law constant for carvone is estimated as 7.73X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that carvone is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 11 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 9 days(SRC). Carvone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Carvone has an estimated vapor pressure of 0.115 mm Hg(SRC), determined from a fragment constant method(3) and exists as a liquid under environmental conditions; therefore, carvone may volatilize from dry soil(SRC).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 14, 2016: http://www2.epa.gov/tsca-screening-tools
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of carvone can be estimated to be 140(SRC). According to a classification scheme(2), this estimated Koc value suggests that carvone is expected to have high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 14, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.115 mm Hg at 25 deg C (est)US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of June 14, 2016: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaGanoderma LucidumnaGC/MSno