Home > Compound List > Compound details
108-10-1 molecular structure
click picture or here to close

4-methylpentan-2-one

ChemBase ID: 90603
Molecular Formular: C6H12O
Molecular Mass: 100.15888
Monoisotopic Mass: 100.088815
SMILES and InChIs

SMILES:
O=C(C)CC(C)C
Canonical SMILES:
CC(CC(=O)C)C
InChI:
InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
InChIKey:
NTIZESTWPVYFNL-UHFFFAOYSA-N

Cite this record

CBID:90603 http://www.chembase.cn/molecule-90603.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylpentan-2-one
IUPAC Traditional name
methyl isobutyl ketone
Synonyms
2-Methyl-4-oxopentane
Isobutyl methyl ketone
Isopropylacetone
4-Methylpentan-2-one 99%
Methyl isobutyl ketone
Isopropyl acetone
4-Methyl-2-pentanone, ACS
4-Methyl-2-pentanone, HPLC Grade
Hexone
4-Methylpentan-2-one
4-methyl-2-pentanone
2-methyl-4-pentanone
2-methylpropyl methyl ketone
4-methyl-2-oxopentane
MIe
isobutylmethyl ketone
MIBe
isohexanone
Methyl isobutyl ketone
4-Methyl-2-pentanone
METHYL ISOBUTYL KETONE, HPLC/SPECTRO GRADE
METHYL ISOBUTYL KETONE, ACS GRADE
4-甲基-2-戊酮, ACS
4-甲基-2-戊酮, HPLC级
异丁基甲基酮
异丙基丙酮
甲基异丁基酮
4-甲基-2-戊酮
CAS Number
108-10-1
EC Number
203-550-1
MDL Number
MFCD00008938
Beilstein Number
605399
Merck Index
145207
PubChem SID
24878245
24867840
24862168
24857648
24901295
24845298
24860245
162077393
24881101
PubChem CID
7909
FEMA ID
2731
KEGG ID
C19263
Wikipedia Title
Methyl_isobutyl_ketone
Council of Europe Number
151
Flavis Number
7.017

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.613234  H Acceptors
H Donor LogD (pH = 5.5) 1.5384034 
LogD (pH = 7.4) 1.5384034  Log P 1.5384034 
Molar Refractivity 29.9713 cm3 Polarizability 11.85328 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
1.91 g/100 mL (20 °C) in water expand Show data source
Apperance
APHA: ≤15 expand Show data source
clear expand Show data source
colorless liquid expand Show data source
Liquid expand Show data source
Melting Point
-80 °C(lit.) expand Show data source
-80°C expand Show data source
-84.7°C expand Show data source
-84°C expand Show data source
Boiling Point
117 - 118°C expand Show data source
117-118 °C expand Show data source
117-118°C expand Show data source
117-118°C expand Show data source
Flash Point
13°C(55°F) expand Show data source
14 °C expand Show data source
14°C expand Show data source
57.2 °F expand Show data source
Auto Ignition Point
449 °C expand Show data source
840 °F expand Show data source
Density
0.801 expand Show data source
0.801 g/mL at 25 °C(lit.) expand Show data source
0.802 g/mL, liquid expand Show data source
Refractive Index
1.3958 expand Show data source
1.3960 expand Show data source
n20/D 1.395(lit.) expand Show data source
n20/D 1.396 expand Show data source
Vapor Pressure
15 mmHg ( 20 °C) expand Show data source
15.7 mmHg ( 20 °C) expand Show data source
Vapor Density
3.5 (vs air) expand Show data source
Absorption Wavelength
λ: ≤335 nm Amax: 1.00 expand Show data source
λ: ≤340 nm Amax: 0.50 expand Show data source
λ: ≤360 nm Amax: 0.15 expand Show data source
λ: ≤380 nm Amax: 0.02 expand Show data source
λ: ≤400 nm Amax: 0.01 expand Show data source
λ: 335 nm Amax: 1.00 expand Show data source
λ: 340 nm Amax: 0.50 expand Show data source
λ: 360 nm Amax: 0.15 expand Show data source
λ: 380 nm Amax: 0.02 expand Show data source
λ: 400 nm Amax: 0.01 expand Show data source
Viscosity
0.58 cP at 20.0 °C expand Show data source
Organoleptic
ethereal; fruity; spicy expand Show data source
Storage Warning
Highly Flammable/Harmful/Irritant expand Show data source
RTECS
SA9275000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Flammable (F) expand Show data source
Harmful (Xn) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1245 expand Show data source
UN1245 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
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
2 expand Show data source
II expand Show data source
Risk Statements
11-20-36/37-66 expand Show data source
R11, R20, R36/37, R66 expand Show data source
Safety Statements
9-16-29 expand Show data source
S2, S9, S16, S29 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
Danger expand Show data source
NFPA704
NFPA 704 diagram
3
2
expand Show data source
Explode Limits
1.2-8 %, 93 °F expand Show data source
GHS Hazard statements
H225-H319-H332-H335 expand Show data source
H225-H332-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P210-P261-P305 + P351 + P338 expand Show data source