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104-65-4 molecular structure
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3-phenylprop-2-en-1-yl formate

ChemBase ID: 107211
Molecular Formular: C10H10O2
Molecular Mass: 162.1852
Monoisotopic Mass: 162.06807956
SMILES and InChIs

SMILES:
O=COC/C=C/c1ccccc1
Canonical SMILES:
O=COC/C=C/c1ccccc1
InChI:
InChI=1S/C10H10O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2
InChIKey:
LBHJXKYRYCUGPD-UHFFFAOYSA-N

Cite this record

CBID:107211 http://www.chembase.cn/molecule-107211.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-phenylprop-2-en-1-yl formate
(2E)-3-phenylprop-2-en-1-yl formate
IUPAC Traditional name
3-phenylprop-2-en-1-yl formate
(2E)-3-phenylprop-2-en-1-yl formate
Synonyms
CINNAMYL FORMATE
Cinnamyl formate
甲酸桂酯
CAS Number
104-65-4
EC Number
203-223-3
MDL Number
MFCD00021048
PubChem SID
162093346
24900962
PubChem CID
5354883
FEMA ID
2299
Council of Europe Number
352
Flavis Number
9.085

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5354883 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2082384  LogD (pH = 7.4) 2.2082384 
Log P 2.2082384  Molar Refractivity 47.8535 cm3
Polarizability 18.291481 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
250-254 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.08 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.553(lit.) expand Show data source
Organoleptic
balsam; herbaceous; green expand Show data source
RTECS
UD5530000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Regulation Compliance
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥92% expand Show data source
95+% expand Show data source
Grade
Kosher expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HCO2CH2CH=CHC6H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202937 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W229903 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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