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97-42-7 molecular structure
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2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetate

ChemBase ID: 138977
Molecular Formular: C12H18O2
Molecular Mass: 194.27012
Monoisotopic Mass: 194.13067982
SMILES and InChIs

SMILES:
CC1=CCC(CC1OC(=O)C)C(=C)C
Canonical SMILES:
CC(=O)OC1CC(CC=C1C)C(=C)C
InChI:
InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3
InChIKey:
YTHRBOFHFYZBRJ-UHFFFAOYSA-N

Cite this record

CBID:138977 http://www.chembase.cn/molecule-138977.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetate
IUPAC Traditional name
2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetate
Synonyms
(1RS,5R)-5-Isopropenyl-2-methyl-2-cyclohexenyl acetate
(-)-Carvyl acetate
2-甲基-5-(2-丙烯基)-2-环己烯-1-醇乙酸酯
(-)-乙酸香芹酯
CAS Number
97-42-7
EC Number
202-580-2
MDL Number
MFCD00001559
Beilstein Number
2330666
PubChem SID
24900950
162233228
PubChem CID
7335
FEMA ID
2250
Council of Europe Number
2063
Flavis Number
9.215

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7335 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.430127  LogD (pH = 7.4) 2.430127 
Log P 2.430127  Molar Refractivity 57.1473 cm3
Polarizability 22.385462 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
77-79 °C/0.1 mmHg(lit.) expand Show data source
Flash Point
208.4 °F expand Show data source
98 °C expand Show data source
Density
0.972 g/mL at 20 °C(lit.) expand Show data source
0.976 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.475(lit.) expand Show data source
Optical Rotation
[α]20/D -115°, neat expand Show data source
[α]23/D -81.6°, neat expand Show data source
Organoleptic
minty; green expand Show data source
RTECS
OS8500000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Empirical Formula (Hill Notation)
C12H18O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W225002 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
10 kg in steel drum
100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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