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2244-16-8 molecular structure
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(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one

ChemBase ID: 90437
Molecular Formular: C10H14O
Molecular Mass: 150.21756
Monoisotopic Mass: 150.10446507
SMILES and InChIs

SMILES:
O=C1C[C@H](CC=C1C)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-/m0/s1
InChIKey:
ULDHMXUKGWMISQ-VIFPVBQESA-N

Cite this record

CBID:90437 http://www.chembase.cn/molecule-90437.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
IUPAC Traditional name
carvone, (+)-
Synonyms
(S)-(+)-Carvone
(S)-(+)-5-Isopropenyl-2-methyl-2-cyclohexenone
(S)-(+)-p-Mentha-6,8-dien-2-one
(+)-Carvone
(S)-(+)-Carvone
(S)-5-Isopropenyl-2-methyl-2-cyclohexenone
p-Mentha-6,8-dien-2-one
D-Carvone
(S)-(+)-Carvone
(+)-Carvone
(S)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-enone
(+)-香芹酮
(S)-(+)-香芹酮
(S)-5-异丙烯基-2-甲基-2-环己烯酮
葛缕醇
右旋香芹酮
(S)-(+)-香芹酮
(S)-5-异丙烯基-2-甲基-2-环已烯酮
(+)-香芹酮
CAS Number
2244-16-8
EC Number
218-827-2
MDL Number
MFCD00062997
Beilstein Number
2042970
Merck Index
141874
PubChem SID
162077245
24867255
24853187
24900949
PubChem CID
16724
FEMA ID
2249
Council of Europe Number
146
Flavis Number
7.146

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)
Boiling Point
228-230 °C(lit.) expand Show data source
228-230°C expand Show data source
96-98 °C/10 mmHg(lit.) expand Show data source
98°C/10mm expand Show data source
Flash Point
208.4 °F expand Show data source
93°C(199°F) expand Show data source
98 °C expand Show data source
Density
0.959 expand Show data source
0.96 g/mL at 25 °C(lit.) expand Show data source
0.960 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
1.4980 expand Show data source
n20/D 1.497(lit.) expand Show data source
n20/D 1.499 expand Show data source
Optical Rotation
[α]20/D +61±2°, neat expand Show data source
[α]23/D +54°, neat expand Show data source
+59 (neat) expand Show data source
Organoleptic
caraway expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
OS8670000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥96% expand Show data source
≥98.5% (sum of enantiomers, GC) expand Show data source
95+% expand Show data source
96% expand Show data source
Grade
analytical standard, for terpene analysis expand Show data source
Kosher 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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 435759 external link
Packaging
25 mL in poly bottle
5 mL in glass bottle
Sigma Aldrich - W224928 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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