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6290-37-5 molecular structure
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2-phenylethyl hexanoate

ChemBase ID: 150738
Molecular Formular: C14H20O2
Molecular Mass: 220.3074
Monoisotopic Mass: 220.14632988
SMILES and InChIs

SMILES:
CCCCCC(=O)OCCc1ccccc1
Canonical SMILES:
CCCCCC(=O)OCCc1ccccc1
InChI:
InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3
InChIKey:
BUYNWUMUDHPPDS-UHFFFAOYSA-N

Cite this record

CBID:150738 http://www.chembase.cn/molecule-150738.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenylethyl hexanoate
IUPAC Traditional name
2-phenylethyl hexanoate
Synonyms
Phenethyl caproate
Phenethyl hexanoate
己酸苯乙酯
CAS Number
6290-37-5
EC Number
228-538-3
MDL Number
MFCD00027279
PubChem SID
24901562
162244899
PubChem CID
61384
FEMA ID
3221
Council of Europe Number
10882
Flavis Number
9.261

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W322105 external link Add to cart Please log in.
Data Source Data ID
PubChem 61384 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9699244  LogD (pH = 7.4) 3.9699244 
Log P 3.9699244  Molar Refractivity 65.2103 cm3
Polarizability 25.832384 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)
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
0.971 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.486(lit.) expand Show data source
Organoleptic
banana; green; rose expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
Allergens
no known allergens expand Show data source
Purity
≥97% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Linear Formula
CH3(CH2)4CO2CH2CH2C6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W322105 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
10 kg in comp drum
100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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