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16491-36-4 molecular structure
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(3Z)-hex-3-en-1-yl butanoate

ChemBase ID: 148740
Molecular Formular: C10H18O2
Molecular Mass: 170.24872
Monoisotopic Mass: 170.13067982
SMILES and InChIs

SMILES:
CCCC(=O)OCC/C=C\CC
Canonical SMILES:
CC/C=C\CCOC(=O)CCC
InChI:
InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5-
InChIKey:
ZCHOPXVYTWUHDS-WAYWQWQTSA-N

Cite this record

CBID:148740 http://www.chembase.cn/molecule-148740.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3Z)-hex-3-en-1-yl butanoate
IUPAC Traditional name
(3Z)-hex-3-en-1-yl butanoate
Synonyms
cis-3-Hexenyl butyrate
(Z)-Hex-3-en-1-yl butyrate
丁酸顺式-3-己烯酯
CAS Number
16491-36-4
EC Number
240-553-7
MDL Number
MFCD00036540
PubChem SID
162242915
24901524
PubChem CID
5352438
FEMA ID
3402
Council of Europe Number
2166
Flavis Number
9.27

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5352438 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9187675  LogD (pH = 7.4) 2.9187675 
Log P 2.9187675  Molar Refractivity 50.8329 cm3
Polarizability 19.670214 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
96 °C/20 mmHg(lit.) expand Show data source
Flash Point
174.2 °F expand Show data source
79 °C expand Show data source
Density
0.885 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.431(lit.) expand Show data source
Organoleptic
butter; wine-like; green expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥98% expand Show data source
95+% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Contains
0.10% alpha-tocopherol, synthetic as antioxidant expand Show data source
Linear Formula
CH3CH2CH2CO2CH2CH2CH=CHC2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W340200 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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