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1117-86-8 molecular structure
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octane-1,2-diol

ChemBase ID: 19133
Molecular Formular: C8H18O2
Molecular Mass: 146.22732
Monoisotopic Mass: 146.13067982
SMILES and InChIs

SMILES:
CCCCCCC(O)CO
Canonical SMILES:
CCCCCCC(CO)O
InChI:
InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3
InChIKey:
AEIJTFQOBWATKX-UHFFFAOYSA-N

Cite this record

CBID:19133 http://www.chembase.cn/molecule-19133.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octane-1,2-diol
IUPAC Traditional name
1,2-octanediol
Synonyms
1,2-Dihydroxyoctane
1,2-Octanediol
1,2-Octanediol
1,2-辛二醇
CAS Number
1117-86-8
EC Number
214-254-7
MDL Number
MFCD00010738
Beilstein Number
1719619
PubChem SID
24852793
160982440
PubChem CID
14231

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14231 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.269168  H Acceptors
H Donor LogD (pH = 5.5) 1.508693 
LogD (pH = 7.4) 1.508693  Log P 1.508693 
Molar Refractivity 41.9004 cm3 Polarizability 16.702343 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
28-34°C expand Show data source
36-38 °C(lit.) expand Show data source
36-38°C expand Show data source
Boiling Point
131-132 °C/10 mmHg(lit.) expand Show data source
131-133°C/10mm expand Show data source
131-133°C/10mm expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
138°C(280°F) expand Show data source
Vapor Density
>1 (vs air) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P280-P264-P305+P351+P338-P337+P313 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
CH3(CH2)5CH(OH)CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 213705 external link
Packaging
10, 50 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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