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627-59-8 molecular structure
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5-methylhexan-2-ol

ChemBase ID: 146132
Molecular Formular: C7H16O
Molecular Mass: 116.20134
Monoisotopic Mass: 116.12011513
SMILES and InChIs

SMILES:
CC(C)CCC(C)O
Canonical SMILES:
CC(CCC(O)C)C
InChI:
InChI=1S/C7H16O/c1-6(2)4-5-7(3)8/h6-8H,4-5H2,1-3H3
InChIKey:
ZDVJGWXFXGJSIU-UHFFFAOYSA-N

Cite this record

CBID:146132 http://www.chembase.cn/molecule-146132.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methylhexan-2-ol
IUPAC Traditional name
5-methyl-2-hexanol
Synonyms
Methyl isopentyl carbinol
Isopentyl methyl carbinol
5-Methyl-2-hexanol
5-甲基-2-己醇
CAS Number
627-59-8
EC Number
211-004-9
MDL Number
MFCD00004558
Beilstein Number
1731619
PubChem SID
162240331
24851393
PubChem CID
12323

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12323 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.609037  H Acceptors
H Donor LogD (pH = 5.5) 1.9534847 
LogD (pH = 7.4) 1.9534848  Log P 1.9534848 
Molar Refractivity 35.7033 cm3 Polarizability 14.24668 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
148-150 °C(lit.) expand Show data source
148-150°C expand Show data source
Flash Point
30 °C expand Show data source
46°C(114°F) expand Show data source
86 °F expand Show data source
Density
0.819 expand Show data source
0.819 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4170 expand Show data source
n20/D 1.417(lit.) expand Show data source
UN Number
1987 expand Show data source
UN1987 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10 expand Show data source
Safety Statements
16 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1987 3/PG 3 expand Show data source
Purity
98% expand Show data source
Linear Formula
(CH3)2CHCH2CH2CHOHCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 189731 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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