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3089-55-2 molecular structure
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1-benzyl 6-octyl hexanedioate

ChemBase ID: 290064
Molecular Formular: C21H32O4
Molecular Mass: 348.47638
Monoisotopic Mass: 348.2300595
SMILES and InChIs

SMILES:
O=C(OCCCCCCCC)CCCCC(=O)OCc1ccccc1
Canonical SMILES:
CCCCCCCCOC(=O)CCCCC(=O)OCc1ccccc1
InChI:
InChI=1S/C21H32O4/c1-2-3-4-5-6-12-17-24-20(22)15-10-11-16-21(23)25-18-19-13-8-7-9-14-19/h7-9,13-14H,2-6,10-12,15-18H2,1H3
InChIKey:
DECACTMEFWAFRE-UHFFFAOYSA-N

Cite this record

CBID:290064 http://www.chembase.cn/molecule-290064.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl 6-octyl hexanedioate
IUPAC Traditional name
1-benzyl 6-octyl hexanedioate
Synonyms
Benzyl octyl adipate
CAS Number
3089-55-2
PubChem SID
180675595
PubChem CID
76534

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD227427 Please log in.
Data Source Data ID
PubChem 76534 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.6090894  LogD (pH = 7.4) 5.6090894 
Log P 5.6090894  Molar Refractivity 99.1674 cm3
Polarizability 39.475502 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 16  Lipinski's Rule of Five false 

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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