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101-97-3 molecular structure
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ethyl 2-phenylacetate

ChemBase ID: 110652
Molecular Formular: C10H12O2
Molecular Mass: 164.20108
Monoisotopic Mass: 164.08372962
SMILES and InChIs

SMILES:
CCOC(=O)Cc1ccccc1
Canonical SMILES:
CCOC(=O)Cc1ccccc1
InChI:
InChI=1S/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey:
DULCUDSUACXJJC-UHFFFAOYSA-N

Cite this record

CBID:110652 http://www.chembase.cn/molecule-110652.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-phenylacetate
IUPAC Traditional name
ethyl 2-phenylacetate
Synonyms
Ethyl phenylacetate
Phenylacetic acid ethyl ester
Benzeneacetic acid ethyl ester
Ethyl 2-phenylacetate
ETHYL PHENYLACETATE
苯乙酸乙酯
苯基乙酸乙酯
CAS Number
101-97-3
EC Number
202-993-8
MDL Number
MFCD00009178
Beilstein Number
509140
Merck Index
143840
PubChem SID
24846796
24854377
24887317
162096491
24901098
PubChem CID
7590
FEMA ID
2452
Council of Europe Number
2156
Flavis Number
9.784

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.113696  LogD (pH = 7.4) 2.113696 
Log P 2.113696  Molar Refractivity 46.8833 cm3
Polarizability 18.455023 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
-29°C expand Show data source
Boiling Point
223-225°C expand Show data source
229 °C(lit.) expand Show data source
Flash Point
208.4 °F expand Show data source
77°C(170°F) expand Show data source
98 °C expand Show data source
Density
1.03 g/mL at 25 °C(lit.) expand Show data source
1.030 expand Show data source
Refractive Index
1.4975 expand Show data source
n20/D 1.497(lit.) expand Show data source
n20/D 1.498 expand Show data source
Organoleptic
anise; apple; apricot; cherry; chocolate; grapefruit; honey; melon; waxy; pineapple; raspberry; rose; sweet; wine-like expand Show data source
RTECS
AJ2824000 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
2 expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A 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
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
99% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
puriss. expand Show data source
ReagentPlus® expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5CH2COOC2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215834 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W245208 external link
Biochem/physiol Actions
Odor at 1%
Taste at 5 to 10 ppm
Other Notes
Natural occurrence: Apple, grapefruit, guava fruit, melon, papaya, pineapple, beer, rum, cider and grape brandy.
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum
Sigma Aldrich - 108049 external link
Packaging
1 kg in poly bottle
250 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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