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6169-06-8 molecular structure
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(2S)-octan-2-ol

ChemBase ID: 74421
Molecular Formular: C8H18O
Molecular Mass: 130.22792
Monoisotopic Mass: 130.1357652
SMILES and InChIs

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

Cite this record

CBID:74421 http://www.chembase.cn/molecule-74421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-octan-2-ol
IUPAC Traditional name
(S)-2-octanol
Synonyms
(R)-2-Octanol
(S)-(+)-2-Octanol
(S)-(+)-2-辛醇
CAS Number
6169-06-8
5978-70-1
EC Number
228-213-6
MDL Number
MFCD00064284
MFCD00064283
Beilstein Number
1719323
Merck Index
146752
PubChem SID
162039340
24848871
PubChem CID
2723888

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.683062  H Acceptors
H Donor LogD (pH = 5.5) 2.555603 
LogD (pH = 7.4) 2.555603  Log P 2.555603 
Molar Refractivity 40.3567 cm3 Polarizability 16.091919 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)
Boiling Point
175 °C(lit.) expand Show data source
179-180°C expand Show data source
Flash Point
168.8 °F expand Show data source
76 °C expand Show data source
76°C(169°F) expand Show data source
Density
0.819 expand Show data source
0.820 g/mL at 20 °C expand Show data source
0.822 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4260 expand Show data source
n20/D 1.426 expand Show data source
n20/D 1.426(lit.) expand Show data source
Optical Rotation
[α]20/D +10.0±0.5°, neat expand Show data source
[α]20/D +9.5°, neat expand Show data source
+10 (c=1 in ethanol) 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
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
36/37/38 expand Show data source
Safety Statements
23-26 expand Show data source
26-36 expand Show data source
TSCA Listed
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
H319-H227 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
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
≥99.0% (sum of enantiomers, GC) expand Show data source
99% expand Show data source
Grade
Flukabrand™ ChiraSelect reagent expand Show data source
for chiral derivatization expand Show data source
Optical Purity
ee: ≥99% (GLC) expand Show data source
ee: 98% (GLC) expand Show data source
enantiomeric ratio: ≥99.5:0.5 (GC) expand Show data source
Impurities
≤0.5% water expand Show data source
Linear Formula
CH3(CH2)5CH(OH)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 147982 external link
Packaging
5, 10 g in glass bottle
Sigma Aldrich - 423386 external link
Legal Information
Flukabrand is a trademark of Sigma-Aldrich GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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