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3487-99-8 molecular structure
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pentyl (2E)-3-phenylprop-2-enoate

ChemBase ID: 287065
Molecular Formular: C14H18O2
Molecular Mass: 218.29152
Monoisotopic Mass: 218.13067982
SMILES and InChIs

SMILES:
O=C(OCCCCC)/C=C/c1ccccc1
Canonical SMILES:
CCCCCOC(=O)/C=C/c1ccccc1
InChI:
InChI=1S/C14H18O2/c1-2-3-7-12-16-14(15)11-10-13-8-5-4-6-9-13/h4-6,8-11H,2-3,7,12H2,1H3/b11-10+
InChIKey:
QDRJCWZGTMRXCL-ZHACJKMWSA-N

Cite this record

CBID:287065 http://www.chembase.cn/molecule-287065.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentyl (2E)-3-phenylprop-2-enoate
IUPAC Traditional name
pentyl (2E)-3-phenylprop-2-enoate
Synonyms
Pentyl cinnamate
CAS Number
3487-99-8
MDL Number
MFCD00027273
PubChem SID
180672596
PubChem CID
5355854

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD114267 Please log in.
Data Source Data ID
PubChem 5355854 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2837815  LogD (pH = 7.4) 4.2837815 
Log P 4.2837815  Molar Refractivity 66.3036 cm3
Polarizability 25.669724 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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