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108-10-1 molecular structure
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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

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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
24862168
162077393
24901295
24845298
24867840
24860245
24857648
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
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 1245 3/PG 2 expand Show data source
Supplemental Hazard Statements
Repeated exposure may cause skin dryness or cracking. expand Show data source
Regulation Compliance
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Purity
≥98.0% (GC) expand Show data source
≥98.5% expand Show data source
≥99% expand Show data source
≥99.0% expand Show data source
≥99.0% (GC) expand Show data source
≥99.5% expand Show data source
≥99.7% (GC) expand Show data source
98.5+% expand Show data source
99% expand Show data source
99+% expand Show data source
Grade
ACS expand Show data source
ACS reagent expand Show data source
analytical standard expand Show data source
CHROMASOLV® expand Show data source
for HPLC expand Show data source
HPLC expand Show data source
JIS special grade expand Show data source
Kosher expand Show data source
NI expand Show data source
puriss. p.a. expand Show data source
purum expand Show data source
SAJ first grade expand Show data source
spectrophotometric grade expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Suitability
suitable for atomic absorption spectrometry expand Show data source
Evaporation Residue
<0.001% expand Show data source
≤0.001% expand Show data source
≤0.0050% expand Show data source
Impurities
<0.050% water expand Show data source
≤0.001% non-volatile matter expand Show data source
≤0.002 meq/g Titr. acid expand Show data source
≤0.01% free acid (as CH3COOH) expand Show data source
≤0.05% water (Karl Fischer) expand Show data source
≤0.1% water expand Show data source
≤0.100% water expand Show data source
Cation Traces
Al: ≤0.5 mg/kg expand Show data source
B: ≤0.02 mg/kg expand Show data source
Ba: ≤0.1 mg/kg expand Show data source
Bi: ≤0.1 mg/kg expand Show data source
Ca: ≤0.5 mg/kg expand Show data source
Cd: ≤0.05 mg/kg expand Show data source
Co: ≤0.02 mg/kg expand Show data source
Cr: ≤0.02 mg/kg expand Show data source
Cu: ≤0.02 mg/kg expand Show data source
Fe: ≤0.1 mg/kg expand Show data source
K: ≤0.5 mg/kg expand Show data source
Li: ≤0.1 mg/kg expand Show data source
Mg: ≤0.1 mg/kg expand Show data source
Mn: ≤0.02 mg/kg expand Show data source
Mo: ≤0.1 mg/kg expand Show data source
Na: ≤0.5 mg/kg expand Show data source
Ni: ≤0.02 mg/kg expand Show data source
Pb: ≤0.1 mg/kg expand Show data source
Sn: ≤0.1 mg/kg expand Show data source
Sr: ≤0.1 mg/kg expand Show data source
Zn: ≤0.1 mg/kg expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
λ
H2O reference expand Show data source
Linear Formula
(CH3)2CHCH2COCH3 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W273104 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8 kg in steel drum
Sigma Aldrich - 360511 external link
Packaging
1, 6×1, 2, 2.5, 4×4 L in glass bottle
20 L in steel drum
500 mL in glass bottle
Sigma Aldrich - 537713 external link
Packaging
1, 4 L in glass bottle
20 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - 58610 external link
Other Notes
Sales restrictions may apply
Sigma Aldrich - 293261 external link
Packaging
1, 2, 4×4 L in glass bottle
100 mL in glass bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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