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2021-28-5 molecular structure
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ethyl 3-phenylpropanoate

ChemBase ID: 78258
Molecular Formular: C11H14O2
Molecular Mass: 178.22766
Monoisotopic Mass: 178.09937969
SMILES and InChIs

SMILES:
O(C(=O)CCc1ccccc1)CC
Canonical SMILES:
CCOC(=O)CCc1ccccc1
InChI:
InChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKey:
JAGZUIGGHGTFHO-UHFFFAOYSA-N

Cite this record

CBID:78258 http://www.chembase.cn/molecule-78258.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-phenylpropanoate
IUPAC Traditional name
ethyl B-phenylpropionate
Synonyms
Ethyl hydrocinnamate
Ethyl 3-phenylpropionate
Ethyl hydrocinnamate
Ethyl 3-phenylpropanoate
Ethyl 3-phenylpropionate
3-Phenylpropionic acid ethyl ester
3-苯基丙酸乙酯
3-苯丙酸乙酯
3-苯丙酸乙酯
3-苯基丙酸乙酯
CAS Number
2021-28-5
EC Number
217-966-6
MDL Number
MFCD00009206
Beilstein Number
1910432
PubChem SID
24857154
24880318
24901100
162043043
PubChem CID
16237
FEMA ID
2455
Council of Europe Number
429
Flavis Number
9.747

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5582647  LogD (pH = 7.4) 2.5582647 
Log P 2.5582647  Molar Refractivity 51.4843 cm3
Polarizability 20.299706 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)
Boiling Point
118°C/3mm expand Show data source
247-248 °C(lit.) expand Show data source
247-248°C expand Show data source
Flash Point
107°C(224°F) expand Show data source
108 °C expand Show data source
108°C expand Show data source
226.4 °F expand Show data source
Density
1.01 g/mL at 25 °C(lit.) expand Show data source
1.010 expand Show data source
1.016 expand Show data source
Refractive Index
1.4940 expand Show data source
n20/D 1.494(lit.) expand Show data source
n20/D 1.495 expand Show data source
Organoleptic
fruity; ethereal; wine-like expand Show data source
Storage Warning
Irritant 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
3 expand Show data source
TSCA Listed
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
Regulation Compliance
FDA 21 CFR (172.515) expand Show data source
Purity
≥98% expand Show data source
≥98.0% (GC) expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
C6H5CH2CH2COOC2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 284416 external link
Packaging
25, 100 g in glass bottle
Sigma Aldrich - W245518 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
250 g in poly bottle
5 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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