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7460-74-4 molecular structure
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2-phenylethyl pentanoate

ChemBase ID: 110862
Molecular Formular: C13H18O2
Molecular Mass: 206.28082
Monoisotopic Mass: 206.13067982
SMILES and InChIs

SMILES:
CCCCC(=O)OCCc1ccccc1
Canonical SMILES:
CCCCC(=O)OCCc1ccccc1
InChI:
InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKey:
PDGPIBIURNPBSE-UHFFFAOYSA-N

Cite this record

CBID:110862 http://www.chembase.cn/molecule-110862.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenylethyl pentanoate
IUPAC Traditional name
2-phenylethyl pentanoate
Synonyms
β-PHENYLETHYL VALERATE
CAS Number
7460-74-4
PubChem SID
162096012
PubChem CID
81964

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05216671 external link Add to cart Please log in.
Data Source Data ID
PubChem 81964 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5253558  LogD (pH = 7.4) 3.5253558 
Log P 3.5253558  Molar Refractivity 60.6093 cm3
Polarizability 23.987684 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05216671 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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