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3681-78-5 molecular structure
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propyl dodecanoate

ChemBase ID: 287444
Molecular Formular: C15H30O2
Molecular Mass: 242.3975
Monoisotopic Mass: 242.2245802
SMILES and InChIs

SMILES:
CCCCCCCCCCCC(=O)OCCC
Canonical SMILES:
CCCCCCCCCCCC(=O)OCCC
InChI:
InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-15(16)17-14-4-2/h3-14H2,1-2H3
InChIKey:
FTBUKOLPOATXGV-UHFFFAOYSA-N

Cite this record

CBID:287444 http://www.chembase.cn/molecule-287444.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propyl dodecanoate
IUPAC Traditional name
propyl laurate
Synonyms
Propyl dodecanoate
CAS Number
3681-78-5
MDL Number
MFCD00056190
PubChem SID
180672975
PubChem CID
77255

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD149301 Please log in.
Data Source Data ID
PubChem 77255 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5035324  LogD (pH = 7.4) 5.5035324 
Log P 5.5035324  Molar Refractivity 72.7213 cm3
Polarizability 29.128262 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 13  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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