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22658-92-0 molecular structure
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(3S)-octan-3-ol

ChemBase ID: 140917
Molecular Formular: C8H18O
Molecular Mass: 130.22792
Monoisotopic Mass: 130.1357652
SMILES and InChIs

SMILES:
CCCCC[C@H](CC)O
Canonical SMILES:
CCCCC[C@H](CC)O
InChI:
InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3/t8-/m0/s1
InChIKey:
NMRPBPVERJPACX-QMMMGPOBSA-N

Cite this record

CBID:140917 http://www.chembase.cn/molecule-140917.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-octan-3-ol
IUPAC Traditional name
(3S)-octan-3-ol
Synonyms
(S)-(+)-3-Octanol
(S)-(+)-3-辛醇
CAS Number
22658-92-0
MDL Number
MFCD06797294
PubChem SID
162235155
PubChem CID
6999002

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
666718 external link Add to cart Please log in.
Data Source Data ID
PubChem 6999002 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 16.091919 Å3 Polar Surface Area 20.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 18.251219  H Acceptors
H Donor LogD (pH = 5.5) 2.6335566 
LogD (pH = 7.4) 2.6335566  Log P 2.6335566 
Molar Refractivity 40.2797 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
174-176 °C expand Show data source
Flash Point
154.4 °F expand Show data source
68 °C expand Show data source
Density
0.819 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.426 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
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 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
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3(CH2)4CH(OH)CH2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 666718 external link
Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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