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4606-15-9 molecular structure
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propyl 2-phenylacetate

ChemBase ID: 111256
Molecular Formular: C11H14O2
Molecular Mass: 178.22766
Monoisotopic Mass: 178.09937969
SMILES and InChIs

SMILES:
CCCOC(=O)Cc1ccccc1
Canonical SMILES:
CCCOC(=O)Cc1ccccc1
InChI:
InChI=1S/C11H14O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKey:
GXXFZZLGPFNITM-UHFFFAOYSA-N

Cite this record

CBID:111256 http://www.chembase.cn/molecule-111256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propyl 2-phenylacetate
IUPAC Traditional name
propyl 2-phenylacetate
Synonyms
n-PROPYL PHENYLACETATE
n-Propyl-α-toluate
Propyl phenylacetate
苯乙酸丙酯
CAS Number
4606-15-9
EC Number
225-012-5
MDL Number
MFCD00048692
PubChem SID
162097078
24901417
PubChem CID
221641
FEMA ID
2955
Council of Europe Number
229
Flavis Number
9.702

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 221641 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6362185  LogD (pH = 7.4) 2.6362185 
Log P 2.6362185  Molar Refractivity 51.4073 cm3
Polarizability 20.298336 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
240 °C/753 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.005 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.492(lit.) expand Show data source
Organoleptic
apricot; honey; rose expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥99% expand Show data source
Grade
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5CH2CO2CH2CH2CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05218384 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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