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7780-06-5 molecular structure
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propan-2-yl 3-phenylprop-2-enoate

ChemBase ID: 106884
Molecular Formular: C12H14O2
Molecular Mass: 190.23836
Monoisotopic Mass: 190.09937969
SMILES and InChIs

SMILES:
CC(C)OC(=O)/C=C/c1ccccc1
Canonical SMILES:
CC(OC(=O)/C=C/c1ccccc1)C
InChI:
InChI=1S/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKey:
RGACABDFLVLVCT-UHFFFAOYSA-N

Cite this record

CBID:106884 http://www.chembase.cn/molecule-106884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propan-2-yl 3-phenylprop-2-enoate
propan-2-yl (2E)-3-phenylprop-2-enoate
IUPAC Traditional name
isopropyl 3-phenylprop-2-enoate
isopropyl (2E)-3-phenylprop-2-enoate
Synonyms
ISOPROPYL CINNAMATE
Isopropyl 3-phenylpropenoate
Isopropyl cinnamate
Cinnamic acid isopropyl ester
3-苯基-2-丙烯酸-1-甲乙酯
肉桂酸异丙酯
CAS Number
7780-06-5
EC Number
231-949-0
MDL Number
MFCD00048292
Beilstein Number
1908938
PubChem SID
24901409
162093223
24878195
PubChem CID
5273464
FEMA ID
2939
Council of Europe Number
325
Flavis Number
9.732

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2886965  LogD (pH = 7.4) 3.2886965 
Log P 3.2886965  Molar Refractivity 56.9964 cm3
Polarizability 21.979313 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
268-270°C expand Show data source
273 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
94°C(201°F) expand Show data source
Density
1.02 g/mL at 25 °C(lit.) expand Show data source
1.032 expand Show data source
Refractive Index
1.5450 expand Show data source
n20/D 1.545 expand Show data source
n20/D 1.546(lit.) expand Show data source
Organoleptic
balsam; fruity expand Show data source
RTECS
GD9625000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
TSCA Listed
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
≥96% expand Show data source
95+% 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
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5CH=CHCO2CH(CH3)2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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