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600-36-2 molecular structure
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2,4-dimethylpentan-3-ol

ChemBase ID: 137405
Molecular Formular: C7H16O
Molecular Mass: 116.20134
Monoisotopic Mass: 116.12011513
SMILES and InChIs

SMILES:
CC(C)C(C(C)C)O
Canonical SMILES:
OC(C(C)C)C(C)C
InChI:
InChI=1S/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H3
InChIKey:
BAYAKMPRFGNNFW-UHFFFAOYSA-N

Cite this record

CBID:137405 http://www.chembase.cn/molecule-137405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dimethylpentan-3-ol
IUPAC Traditional name
2,4-dimethyl-3-pentanol
Synonyms
Diisopropylcarbinol
2,4-Dimethyl-3-pentanol
Diisopropyl carbinol
二异丙基甲醇
2,4-二甲基-3-戊醇
CAS Number
600-36-2
EC Number
209-993-7
MDL Number
MFCD00008921
Beilstein Number
1731593
PubChem SID
24849002
162231668
PubChem CID
11752

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11752 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.245953  H Acceptors
H Donor LogD (pH = 5.5) 2.0297964 
LogD (pH = 7.4) 2.0297964  Log P 2.0297964 
Molar Refractivity 35.4199 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)
Melting Point
-70°C expand Show data source
Boiling Point
139-140 °C(lit.) expand Show data source
139-140°C expand Show data source
Flash Point
37 °C expand Show data source
37°C(99°F) expand Show data source
98.6 °F expand Show data source
Density
0.828 expand Show data source
0.829 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.425 expand Show data source
n20/D 1.425(lit.) expand Show data source
RTECS
SA6660000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
1987 expand Show data source
UN1987 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
III expand Show data source
Risk Statements
10 expand Show data source
10-22-37/38-41 expand Show data source
Safety Statements
16-26-39 expand Show data source
23 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226 expand Show data source
H226-H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261 expand Show data source
P261-P280-P305 + P351 + P338 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
94% expand Show data source
97% expand Show data source
99% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
(CH3)2CHCH(OH)CH(CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 150045 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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