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7779-65-9 molecular structure
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3-methylbutyl 3-phenylprop-2-enoate

ChemBase ID: 110196
Molecular Formular: C14H18O2
Molecular Mass: 218.29152
Monoisotopic Mass: 218.13067982
SMILES and InChIs

SMILES:
CC(C)CCOC(=O)/C=C/c1ccccc1
Canonical SMILES:
CC(CCOC(=O)/C=C/c1ccccc1)C
InChI:
InChI=1S/C14H18O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3
InChIKey:
JFHCDEYLWGVZMX-UHFFFAOYSA-N

Cite this record

CBID:110196 http://www.chembase.cn/molecule-110196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylbutyl 3-phenylprop-2-enoate
3-methylbutyl (2E)-3-phenylprop-2-enoate
IUPAC Traditional name
3-methylbutyl 3-phenylprop-2-enoate
isoamyl cinnamate
Synonyms
Isoamyl 3-phenyl propenoate
Isoamyl cinnamate
ISOAMYL CINNAMATE
Isopentyl cinnamate
3-苯基丙烯酸异戊酯
肉桂酸异戊酯
CAS Number
7779-65-9
EC Number
231-931-2
MDL Number
MFCD00026518
PubChem SID
162095856
24878197
24900832
24900833
PubChem CID
5273467
FEMA ID
2063
Council of Europe Number
335
Flavis Number
9.742

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1262317  LogD (pH = 7.4) 4.1262317 
Log P 4.1262317  Molar Refractivity 66.2512 cm3
Polarizability 25.669724 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
310 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.995 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.536(lit.) expand Show data source
Organoleptic
chocolate expand Show data source
RTECS
UD3656100 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥97% expand Show data source
95+% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
natural expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5CH=CHCO2CH2CH2CH(CH3)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05214082 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W206318 external link
Packaging
1 kg in poly bottle
10 kg in poly drum
1 sample in glass bottle
25 kg in comp drum
Sigma Aldrich - W206326 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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