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5333-42-6 molecular structure
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2-octyldodecan-1-ol

ChemBase ID: 149620
Molecular Formular: C20H42O
Molecular Mass: 298.54688
Monoisotopic Mass: 298.32356596
SMILES and InChIs

SMILES:
CCCCCCCCCCC(CCCCCCCC)CO
Canonical SMILES:
CCCCCCCCCCC(CCCCCCCC)CO
InChI:
InChI=1S/C20H42O/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h20-21H,3-19H2,1-2H3
InChIKey:
LEACJMVNYZDSKR-UHFFFAOYSA-N

Cite this record

CBID:149620 http://www.chembase.cn/molecule-149620.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-octyldodecan-1-ol
IUPAC Traditional name
2-octyldodecan-1-ol
Synonyms
2-Octyl-1-dodecanol
2-Octyldodecan-1-ol
2-辛基-1-十二烷醇
CAS Number
5333-42-6
EC Number
226-242-9
MDL Number
MFCD01310428
PubChem SID
162243783
24870186
PubChem CID
21414

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21414 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.681559  H Acceptors
H Donor LogD (pH = 5.5) 7.8388247 
LogD (pH = 7.4) 7.8388247  Log P 7.8388247 
Molar Refractivity 95.6215 cm3 Polarizability 38.248028 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-1-1 °C(lit.) expand Show data source
Boiling Point
234-238 °C/33 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.838 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.453(lit.) expand Show data source
RTECS
JR4240000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
nwg expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Linear Formula
CH3(CH2)9CH[(CH2)7CH3]CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 464481 external link
Packaging
25, 100 mL in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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