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1072-33-9 molecular structure
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tridecyl acetate

ChemBase ID: 131894
Molecular Formular: C15H30O2
Molecular Mass: 242.3975
Monoisotopic Mass: 242.2245802
SMILES and InChIs

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

Cite this record

CBID:131894 http://www.chembase.cn/molecule-131894.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tridecyl acetate
IUPAC Traditional name
tridecyl acetate
Synonyms
Tridecyl acetate
CAS Number
1072-33-9
MDL Number
MFCD00056197
PubChem SID
24900379
162226171
PubChem CID
14071

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T6507 external link Add to cart Please log in.
Data Source Data ID
PubChem 14071 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.2475653  LogD (pH = 7.4) 5.2475653 
Log P 5.2475653  Molar Refractivity 72.6954 cm3
Polarizability 29.128262 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 13  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
liquid expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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