(1S,4S)-Dihydrocarvone
Basic information
- CAS
5948-04-9- Standard SMILES
C=C(C)[C@H]1CC[C@H](C)C(=O)C1- InChIKey
AZOCECCLWFDTAP-IUCAKERBSA-N- Molecular formula
- C10H16O
- Average molar mass
- 152.23 g/mol
- Monoisotopic mass
- 152.12011513
Overview
(-)-dihydrocarvone is a dihydrocarvone in (S,S) configuration. It is an enantiomer of a (+)-dihydrocarvone.
Names & identifiers
- Preferred name
- (1S,4S)-Dihydrocarvone
- IUPAC
- trans-(2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
- English name
- (+)-Dihydrocarvone
- Molecular formula
- C10H16O
- Molecular weight
- 152.23
Names & synonyms
(-)-dihydrocarvone(1S,4S)-DihydrocarvoneCHEBI:168(2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-oneRefChem:1049531619-02-3(2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-one(2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone(-)-trans-DihydrocarvoneN7YTI5W4U2Dihydrocarvone, trans-(-)-p-Menth-8-en-2-one, trans-
Show more names
FEMA 3565DIHYDROCARVONED-DIHYDROCARVONEP-MENTH-8-EN-2-ONEDIHYDROCARVONE, (+)-PARA-MENTH-8-EN-2-ONEtrans-8-p-Menthen-2-oneCYCLOHEXANONE,2-METHYL-5-(1-M)
trans-Dihydrocarvone(+)-DihydrocarvoneCarvone, Dihydro-, transCyclohexanone, 2-methyl-5-(1-methylethenyl)-, trans-l-Dihydrocarvonep-MENTH-8-EN-2-ONE, E-5948-04-95-Isopropenyl-2-methylcyclohexanone, trans
Database identifiers
- CAS
5948-04-9、619-02-3、6909-25-7- PubChem CID
- 443183
- DTXSID
DTXSID301019897- ChEBI
CHEBI:168- UNII
- N7YTI5W4U2
- EC Number
- 611-836-6
- Nikkaji
- J138.969F
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 181
Experimental & physicochemical properties
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102]
Melting Point74.50 °C. @ 760.00 mm Hg
Physicochemical properties
- Melting point
- 125 °C · 125 °C
- Boiling point
- 87 · 87-88 °C6 mm Hg(lit.)
- Density
- 0.929 g/mL · 0.929 g/mL at 25 °C(lit.)
- vapor density
- 5.2 · 5.2 (vs air)
- vapor pressure
- 0.06 mm · 0.06 mm Hg ( 20 °C)
- FEMA
- 3565 · 3565 | P-MENTH-8-EN-2-ONE
- refractive index
- 20 · n20/D 1.472(lit.)
- Flash point
- 178 °F · 178 °F
- Odor
- 100 % · at 100.00%. warm herbal
- JECFA Number
- 377 · 377
- Dielectric constant
- 8.5 · 8.5(19℃)
- InChI
- InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/s3
- InChIKey
- AZOCECCLWFDTAP-JQEWEITDNA-N
- SMILES
- C([C@@H]1CC[C@H](C(C1)=O)C)(=C)C |&1:1,4,r|
- LogP
- 3.225 · 3.225 (est)
- FDA UNII
- 5 CW1O1J · YQS5CW1O1J
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- WGK Germany
- 3 · 3
- RTECS
- 305000 · OT0305000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Cyclohexanone, 2-methyl-5-(1-methylethenyl)-, trans-
Safety data
- wgk
- 3
- rtecs
- OT0305000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Additional notes
DefinitionChEBI: (+)-dihydrocarvone is a dihydrocarvone in (R,R) configuration. It is an enantiomer of a (-)-dihydrocarvone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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