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10203-32-4 molecular structure
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dodecan-4-ol

ChemBase ID: 109281
Molecular Formular: C12H26O
Molecular Mass: 186.33424
Monoisotopic Mass: 186.19836545
SMILES and InChIs

SMILES:
CCCCCCCCC(O)CCC
Canonical SMILES:
CCCCCCCCC(CCC)O
InChI:
InChI=1S/C12H26O/c1-3-5-6-7-8-9-11-12(13)10-4-2/h12-13H,3-11H2,1-2H3
InChIKey:
ZGSIAHIBHSEKPB-UHFFFAOYSA-N

Cite this record

CBID:109281 http://www.chembase.cn/molecule-109281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dodecan-4-ol
IUPAC Traditional name
dodecan-4-ol
Synonyms
4-DODECANOL
n-Octyl-n-propyl carbinol
4-Dodecanol
4-十二醇
CAS Number
10203-32-4
EC Number
233-502-5
MDL Number
MFCD00014413
Beilstein Number
1738597
PubChem SID
162095005
PubChem CID
66291

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66291 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.516277  H Acceptors
H Donor LogD (pH = 5.5) 4.4118314 
LogD (pH = 7.4) 4.4118314  Log P 4.4118314 
Molar Refractivity 58.6837 cm3 Polarizability 23.4756 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
11-12°C expand Show data source
Boiling Point
130-132°C/19mm expand Show data source
Density
0.829 expand Show data source
Refractive Index
1.4400 expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05210449 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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