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6485-40-1 molecular structure
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(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one

ChemBase ID: 119729
Molecular Formular: C10H14O
Molecular Mass: 150.21756
Monoisotopic Mass: 150.10446507
SMILES and InChIs

SMILES:
C1(=O)C(=CC[C@H](C1)C(=C)C)C
Canonical SMILES:
CC(=C)[C@@H]1CC=C(C(=O)C1)C
InChI:
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1
InChIKey:
ULDHMXUKGWMISQ-SECBINFHSA-N

Cite this record

CBID:119729 http://www.chembase.cn/molecule-119729.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
IUPAC Traditional name
(-)-carvone
Synonyms
(R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-enone
Δ6:8(9)-p-menthadien-2-one
1-methyl-4-isopropenyl-
Δ6-cyclohexen-2-one
carvol (obsolete)
Carvone
(R)-(-)-Carvone
(-)-Carvone
(R)-(-)-Carvone
(R)-5-Isopropenyl-2-methyl-2-cyclohexenone
p-Mentha-6,8-dien-2-one
Carvol
L-Carvone
(-)-Carvone
(R)-(-)-香芹酮
(-)-香芹酮
(R)-(-)-香芹酮
(R)-5-异丙烯基-2-甲基-2-环己烯酮
葛缕醇
香芹酮
左旋香芹酮
(-)-香芹酮
CAS Number
6485-40-1
99-49-0
EC Number
229-352-5
MDL Number
MFCD00001578
Beilstein Number
2206714
PubChem SID
162102840
24853179
24900948
24847635
24853181
PubChem CID
439570
CHEBI ID
38265
CHEMBL
15676
Chemspider ID
21106424
FEMA ID
2249
KEGG ID
C01767
Unique Ingredient Identifier
75GK9XIA8I
Wikipedia Title
Carvone
Flavis Number
7.147

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5525293  LogD (pH = 7.4) 2.5525293 
Log P 2.5525293  Molar Refractivity 47.1735 cm3
Polarizability 18.023672 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Ethanol expand Show data source
Insoluble (cold)
Slightly soluble (hot)/soluble in trace amounts
expand Show data source
Apperance
Clear, colorless liquid expand Show data source
Melting Point
25.2 °C expand Show data source
Boiling Point
227-230 °C(lit.) expand Show data source
228-230 °C(lit.) expand Show data source
231 °C
91 °C (@ 5 mmHg)
expand Show data source
Flash Point
201.2 °F expand Show data source
94 °C expand Show data source
Density
0.959 g/mL at 25 °C(lit.) expand Show data source
0.96 g/cm3 expand Show data source
0.960 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.497(lit.) expand Show data source
n20/D 1.498 expand Show data source
Vapor Pressure
0.4 mmHg ( 20 °C) expand Show data source
Vapor Density
5.2 (vs air) expand Show data source
Optical Rotation
[α]20/D -61.5±2°, neat expand Show data source
[α]20/D -61°, neat expand Show data source
-61° (R)-Carvone
61° (S)-Carvone
expand Show data source
Organoleptic
minty; herbaceous expand Show data source
RTECS
OS8650000 expand Show data source
OS8650000 (R)
OS8670000 (S)
expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22 expand Show data source
R22 expand Show data source
Safety Statements
S36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
Main Hazard
inflammable expand Show data source
NFPA704
NFPA 704 diagram
2
1
0
expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Regulation Compliance
FCC expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥97% expand Show data source
≥99.0% (sum of enantiomers, GC) expand Show data source
98% expand Show data source
Grade
analytical standard, for terpene analysis expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
puriss. expand Show data source
Optical Purity
ee: 98% (GLC) expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C10H14O expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 124931 external link
Packaging
100, 500 mL in poly bottle
5 mL in glass bottle
Application
Chiral starting material.1,2
Sigma Aldrich - W224901 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum
Sigma Aldrich - 22057 external link
Other Notes
Uses as chiral building block 1,2,3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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