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70419-06-6 molecular structure
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(2S)-nonan-2-ol

ChemBase ID: 144699
Molecular Formular: C9H20O
Molecular Mass: 144.2545
Monoisotopic Mass: 144.15141526
SMILES and InChIs

SMILES:
CCCCCCC[C@H](C)O
Canonical SMILES:
CCCCCCC[C@@H](O)C
InChI:
InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3/t9-/m0/s1
InChIKey:
NGDNVOAEIVQRFH-VIFPVBQESA-N

Cite this record

CBID:144699 http://www.chembase.cn/molecule-144699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-nonan-2-ol
IUPAC Traditional name
(2S)-nonan-2-ol
Synonyms
(S)-(+)-2-Nonanol
(S)-(+)-2-壬醇
CAS Number
70419-06-6
MDL Number
MFCD00210336
PubChem SID
24879710
162238911
PubChem CID
11094753

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
557978 external link Add to cart Please log in.
Data Source Data ID
PubChem 11094753 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.683062  H Acceptors
H Donor LogD (pH = 5.5) 3.0001717 
LogD (pH = 7.4) 3.0001717  Log P 3.0001717 
Molar Refractivity 44.9577 cm3 Polarizability 17.937511 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
193-194 °C(lit.) expand Show data source
Flash Point
179.6 °F expand Show data source
82 °C expand Show data source
Density
0.827 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.43(lit.) expand Show data source
Optical Rotation
[α]22/D +8.5°, c = 1% in chloroform expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
97% expand Show data source
Optical Purity
98% expand Show data source
Linear Formula
CH3(CH2)6CH(OH)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 557978 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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