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108-11-2 molecular structure
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4-methylpentan-2-ol

ChemBase ID: 107096
Molecular Formular: C6H14O
Molecular Mass: 102.17476
Monoisotopic Mass: 102.10446507
SMILES and InChIs

SMILES:
CC(C)CC(C)O
Canonical SMILES:
CC(CC(O)C)C
InChI:
InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3
InChIKey:
WVYWICLMDOOCFB-UHFFFAOYSA-N

Cite this record

CBID:107096 http://www.chembase.cn/molecule-107096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylpentan-2-ol
IUPAC Traditional name
4-methyl-2-pentanol
Synonyms
3-MIC
MAOH
MIBC
4-Methyl-2-pentanol
2-METHYL-4-PENTANOL
4-Methylpentan-2-ol
Methyl isobutyl carbinol
MIBl
Isobutyl methyl carbinol
2-Methyl-4-pentanol
4-methylpentane-2-ol
1,3-Dimethylbutanol
Methyl amyl alcohol
Isobutyl methyl methanol
4-Methyl-2-pentanol
(±)-4-Methyl-2-pentanol
甲基异丁基甲醇
4-甲基-2-戊醇
(+/-)-4-甲基-2-戊醇
CAS Number
108-11-2
EC Number
203-551-7
MDL Number
MFCD00004550
Beilstein Number
1098268
PubChem SID
162094268
24846945
PubChem CID
7910
CHEMBL
448896
Chemspider ID
7622
Wikipedia Title
4-Methyl-2-pentanol

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.004978  H Acceptors
H Donor LogD (pH = 5.5) 1.508916 
LogD (pH = 7.4) 1.508916  Log P 1.508916 
Molar Refractivity 31.1023 cm3 Polarizability 12.4019375 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)
Solubility
15 g/L in water expand Show data source
soluble in ethanol, diethyl ether expand Show data source
Apperance
colorless liquid expand Show data source
Melting Point
-90 °C(lit.) expand Show data source
-90 °C expand Show data source
-90°C expand Show data source
Boiling Point
131.6 °C expand Show data source
131-133°C expand Show data source
132 °C(lit.) expand Show data source
Flash Point
105.8 °F expand Show data source
41 °C expand Show data source
41 °C expand Show data source
41°C(105°F) expand Show data source
Auto Ignition Point
1 — 5.5% expand Show data source
Density
0.802 g/mL at 25 °C(lit.) expand Show data source
0.806 expand Show data source
0.8075 g/cm3 at 20 °C expand Show data source
Refractive Index
1.4110 expand Show data source
n20/D 1.410(lit.) expand Show data source
n20/D 1.411 expand Show data source
Vapor Pressure
0.698 kPa expand Show data source
3.7 mmHg ( 20 °C) expand Show data source
Vapor Density
3.5 (vs air) expand Show data source
Viscosity
4.07 mPa·s expand Show data source
Heat Capacity
273.0 J·mol-1·K-1 (liquid) expand Show data source
Std enthalpy of formation
-394.7 kJ·mol-1 (liquid) expand Show data source
RTECS
SA7350000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
2053 expand Show data source
UN2053 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
1 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
10-37 expand Show data source
Safety Statements
24/25 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
Explode Limits
5.5 % expand Show data source
GHS Hazard statements
H226-H335 expand Show data source
GHS Precautionary statements
P261 expand Show data source
P262 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 2053 3/PG 3 expand Show data source
Purity
≥97.5% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3)2CHCH2CH(OH)CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202528 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 109916 external link
Packaging
1, 4 L in glass bottle
100 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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