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7367-81-9 molecular structure
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methyl oct-2-enoate

ChemBase ID: 81814
Molecular Formular: C9H16O2
Molecular Mass: 156.22214
Monoisotopic Mass: 156.11502975
SMILES and InChIs

SMILES:
O=C(/C=C/CCCCC)OC
Canonical SMILES:
CCCCC/C=C/C(=O)OC
InChI:
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,3-6H2,1-2H3
InChIKey:
CJBQSBZJDJHMLF-UHFFFAOYSA-N

Cite this record

CBID:81814 http://www.chembase.cn/molecule-81814.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl oct-2-enoate
methyl (2E)-oct-2-enoate
IUPAC Traditional name
methyl oct-2-enoate
methyl (2E)-oct-2-enoate
Synonyms
methyl oct-2-enoate
Methyl trans-2-octenoate
trans-2-Octenoic acid methyl ester
反式-2-辛烯酸甲酯
反式-2-辛烯甲酯
CAS Number
7367-81-9
EC Number
230-912-6
MDL Number
MFCD00036620
PubChem SID
162068933
24901854
PubChem CID
5364532
FEMA ID
3712
Council of Europe Number
11800
Flavis Number
9.299

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5364532 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0770843  LogD (pH = 7.4) 3.0770843 
Log P 3.0770843  Molar Refractivity 46.138 cm3
Polarizability 17.827818 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
70°C/4mm expand Show data source
89-91 °C/9 mmHg(lit.) expand Show data source
Flash Point
181.4 °F expand Show data source
79°C(174°F) expand Show data source
83 °C expand Show data source
Density
0.898 g/mL at 25 °C(lit.) expand Show data source
0.901 expand Show data source
Refractive Index
1.4420 expand Show data source
n20/D 1.442(lit.) expand Show data source
Organoleptic
fruity; green expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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, 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
90+%, remainder mainly cis-isomer expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Linear Formula
CH3(CH2)4CH=CHCO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W371203 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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