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103-36-6 molecular structure
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ethyl 3-phenylprop-2-enoate

ChemBase ID: 103123
Molecular Formular: C11H12O2
Molecular Mass: 176.21178
Monoisotopic Mass: 176.08372962
SMILES and InChIs

SMILES:
CCOC(=O)/C=C/c1ccccc1
Canonical SMILES:
CCOC(=O)/C=C/c1ccccc1
InChI:
InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKey:
KBEBGUQPQBELIU-UHFFFAOYSA-N

Cite this record

CBID:103123 http://www.chembase.cn/molecule-103123.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-phenylprop-2-enoate
IUPAC Traditional name
ethyl 3-phenylprop-2-enoate
Synonyms
ETHYL CINNAMATE
3-Phenyl-2-propenoic acid ethyl ester
Ethyl 3-phenyl-2-propenoate
NSC 6773
Ethyl cinnamate
Ethyl cinnamate
CINNAMIC ACID ETHYL ESTER
Cinnamic acid ethyl ester
肉桂酸乙酯
CAS Number
103-36-6
EC Number
203-104-6
MDL Number
MFCD00009189
Beilstein Number
1238804
775541
Merck Index
142299
PubChem SID
24901072
24901071
162090321
24847091
24890292
PubChem CID
637758
CHEMBL
318196
Chemspider ID
553344
FEMA ID
2430
Unique Ingredient Identifier
C023P3M5JJ
Wikipedia Title
Ethyl_cinnamate
Council of Europe Number
323
Flavis Number
9.73

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8721216  LogD (pH = 7.4) 2.8721216 
Log P 2.8721216  Molar Refractivity 52.5776 cm3
Polarizability 20.134577 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)
Melting Point
6.5 - 8°C expand Show data source
6-8 °C(lit.) expand Show data source
7°C expand Show data source
Boiling Point
270-272°C expand Show data source
271 °C(lit.) expand Show data source
271°C expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
135°C(275°F) expand Show data source
Density
1.046 g/cm3 expand Show data source
1.049 expand Show data source
1.049 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
1.5590 expand Show data source
n20/D 1.558(lit.) expand Show data source
n20/D 1.560 expand Show data source
Organoleptic
cinnamon; plum; sweet expand Show data source
cinnamon; spicy; plum; sweet expand Show data source
Storage Condition
2-8°C expand Show data source
RTECS
GD9010000 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
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H303 expand Show data source
GHS Precautionary statements
P312 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Storage Temperature
2-8°C expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Purity
≥95% expand Show data source
≥98% expand Show data source
≥98.0% (GC) expand Show data source
98+% expand Show data source
99% 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
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Contains
0-500 ppm alpha-Tocopherol as antioxidant expand Show data source
Linear Formula
C6H5CH=CHCOOC2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02150691 external link
Light yellow liquid
Predominately trans-isomer
1ml=approx. 1.05 g
MP Biomedicals - 05211729 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 112372 external link
Packaging
100 g in glass bottle
Sigma Aldrich - W243000 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in poly drum
Sigma Aldrich - W243019 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Arylacrylic esters undergo reductive cross-coupling with alkylaldehydes, promoted by Mg in the presence of TMS chloride, giving 4-aryl-5-alkyl--butyrolactones in high yield: J. Org. Chem., 60, 458 (1995).
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PATENTS

PATENTS

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INTERNET

INTERNET

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