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2396-83-0 molecular structure
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ethyl hex-3-enoate

ChemBase ID: 90519
Molecular Formular: C8H14O2
Molecular Mass: 142.19556
Monoisotopic Mass: 142.09937969
SMILES and InChIs

SMILES:
O(C(=O)C/C=C/CC)CC
Canonical SMILES:
CC/C=C/CC(=O)OCC
InChI:
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3
InChIKey:
VTSFIPHRNAESED-UHFFFAOYSA-N

Cite this record

CBID:90519 http://www.chembase.cn/molecule-90519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl hex-3-enoate
ethyl (3E)-hex-3-enoate
IUPAC Traditional name
3-hexenoic acid, ethyl ester
Synonyms
Ethyl 3-hexenoate
Ethyl trans-3-hexenoate
3-Hexenoic acid ethyl ester
Ethyl 3-hexenoate
反式3-己烯酸乙酯
3-己烯酸乙酯
CAS Number
2396-83-0
EC Number
219-257-7
MDL Number
MFCD00036524
PubChem SID
24901652
162077316
24860792
PubChem CID
5362622
FEMA ID
3342
Flavis Number
9.191

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9516765  LogD (pH = 7.4) 1.9516765 
Log P 1.9516765  Molar Refractivity 41.7079 cm3
Polarizability 15.986376 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
63-64 °C/12 mmHg(lit.) expand Show data source
63-64°C/12mm expand Show data source
63-64°C/12mm expand Show data source
Flash Point
138.2 °F expand Show data source
59 °C expand Show data source
59°C expand Show data source
59°C(139°F) expand Show data source
Density
0.89 expand Show data source
0.896 expand Show data source
0.896 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4260 expand Show data source
n20/D 1.426(lit.) expand Show data source
Organoleptic
pineapple expand Show data source
Storage Warning
Irritant expand Show data source
UN Number
3272 expand Show data source
UN3272 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-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
RID/ADR
UN 3272 3/PG 3 expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
97% expand Show data source
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
Linear Formula
C2H5CH=CHCH2CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 340294 external link
Packaging
25 g in glass bottle
Sigma Aldrich - W334200 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in steel drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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