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65405-80-3 molecular structure
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(3Z)-hex-3-en-1-yl (2E)-but-2-enoate

ChemBase ID: 147453
Molecular Formular: C10H16O2
Molecular Mass: 168.23284
Monoisotopic Mass: 168.11502975
SMILES and InChIs

SMILES:
CC/C=C\CCOC(=O)/C=C/C
Canonical SMILES:
CC/C=C\CCOC(=O)/C=C/C
InChI:
InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4-6,8H,3,7,9H2,1-2H3/b6-5-,8-4+
InChIKey:
KITGYVIOYOCIIE-QNMAEOQASA-N

Cite this record

CBID:147453 http://www.chembase.cn/molecule-147453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3Z)-hex-3-en-1-yl (2E)-but-2-enoate
IUPAC Traditional name
(3Z)-hex-3-en-1-yl (2E)-but-2-enoate
Synonyms
cis-3-Hexenyl crotonate
丁烯酸顺-3-己烯酯
CAS Number
65405-80-3
EC Number
265-746-3
MDL Number
MFCD00059903
PubChem SID
162241641
24901958
PubChem CID
16220110
FEMA ID
3982
Flavis Number
9.566

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16220110 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1499243  LogD (pH = 7.4) 3.1499243 
Log P 3.1499243  Molar Refractivity 51.9262 cm3
Polarizability 19.430418 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
107 °C/25 mmHg(lit.) expand Show data source
Flash Point
201.2 °F expand Show data source
94 °C expand Show data source
Density
0.91 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.455(lit.) 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
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
≥97% expand Show data source
Contains
500 ppm DL-α-tocopherol as stabilizer expand Show data source
Linear Formula
CH3CH=CHCO2CH2CH2CH=CHC2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W398209 external link
Packaging
1 sample in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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