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625-23-0 molecular structure
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2-methylhexan-2-ol

ChemBase ID: 107378
Molecular Formular: C7H16O
Molecular Mass: 116.20134
Monoisotopic Mass: 116.12011513
SMILES and InChIs

SMILES:
CCCCC(C)(C)O
Canonical SMILES:
CCCCC(O)(C)C
InChI:
InChI=1S/C7H16O/c1-4-5-6-7(2,3)8/h8H,4-6H2,1-3H3
InChIKey:
KRIMXCDMVRMCTC-UHFFFAOYSA-N

Cite this record

CBID:107378 http://www.chembase.cn/molecule-107378.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylhexan-2-ol
IUPAC Traditional name
2-methyl-2-hexanol
Synonyms
2-Methyl-2-hexanol
2-METHYL-2-HEXANOL
2-甲基-2-己醇
CAS Number
625-23-0
EC Number
210-881-5
MDL Number
MFCD00004486
PubChem SID
24847038
162095072
PubChem CID
12240

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12240 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.53078  H Acceptors
H Donor LogD (pH = 5.5) 1.9470422 
LogD (pH = 7.4) 1.9470423  Log P 1.9470423 
Molar Refractivity 35.7929 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
141-142 °C(lit.) expand Show data source
Flash Point
105.8 °F expand Show data source
41 °C expand Show data source
Density
0.812 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.417(lit.) expand Show data source
UN Number
1987 expand Show data source
MSDS Link
Download expand Show data source
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
Risk Statements
10 expand Show data source
Safety Statements
16 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
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
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3(CH2)3C(CH3)2OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05203481 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 111600 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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