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103-45-7 molecular structure
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2-phenylethyl acetate

ChemBase ID: 111007
Molecular Formular: C10H12O2
Molecular Mass: 164.20108
Monoisotopic Mass: 164.08372962
SMILES and InChIs

SMILES:
CC(=O)OCCc1ccccc1
Canonical SMILES:
CC(=O)OCCc1ccccc1
InChI:
InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKey:
MDHYEMXUFSJLGV-UHFFFAOYSA-N

Cite this record

CBID:111007 http://www.chembase.cn/molecule-111007.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenylethyl acetate
IUPAC Traditional name
phenethyl acetate
Synonyms
Acetic acid phenethyl ester
2-Phenethyl acetate
β-PHENYLETHYL ACETATE
2-Phenethyl acetate
2-Phenylethyl acetate
Phenethyl acetate
Phenethyl acetate
2-Phenylethyl acetate
Phenethyl acetate
醋酸苯乙酯
乙酸2-苯基乙酯
醋酸苯乙酯
乙酸苯乙酯
2-苯基乙酸乙酯
CAS Number
103-45-7
EC Number
203-113-5
MDL Number
MFCD00008720
Beilstein Number
638179
PubChem SID
24869676
24901347
24857476
162096210
24901346
PubChem CID
7654
FEMA ID
2857
Council of Europe Number
221
Flavis Number
9.031

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9356827  LogD (pH = 7.4) 1.9356827 
Log P 1.9356827  Molar Refractivity 46.7804 cm3
Polarizability 18.456137 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)
Melting Point
-31°C expand Show data source
Boiling Point
231-233°C expand Show data source
238-239 °C(lit.) expand Show data source
Flash Point
105 °C expand Show data source
107°C(225°F) expand Show data source
221 °F expand Show data source
Density
1.029 expand Show data source
1.032 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4990 expand Show data source
n20/D 1.498 expand Show data source
n20/D 1.498(lit.) expand Show data source
Vapor Density
5.67 (vs air) expand Show data source
Organoleptic
apple; apricot; caramel; grape; honey; melon; citrus; fruity; pineapple; rose; sweet; wine-like expand Show data source
grape; honey; melon; fruity; floral; pineapple; rose; sweet; wine-like; citrus; vegetable expand Show data source
RTECS
AJ2220000 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
German water hazard class
1 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves 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
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
≥99% expand Show data source
≥99.0% (GC) expand Show data source
95+% 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
Linear Formula
CH3COOCH2CH2C6H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05217379 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W285714 external link
Biochem/physiol Actions
Taste at 50 ppm
General description
Natural Occurrence: Melon, pineapple, grape, brandy, Arctic bramble, olives and lettuce.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle
Sigma Aldrich - W285706 external link
Biochem/physiol Actions
Taste at 50 ppm
Other Notes
Natural occurrence: Melon, pineapple, grape, brandy, Arctic bramble, olives and lettuce.
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum
Sigma Aldrich - 290580 external link
Packaging
5, 250 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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