Results for:
PubChem ID: 8858

4-methylpent-3-en-2-one

Mass-Spectra

Compound Details

Synonymous names
Isopropylideneacetone
Isopropylidene acetone
Mesityloxyde
Mesityloxid
SHOJXDKTYKFBRD-UHFFFAOYSA-N
Isobutenyl methyl ketone
Methyl isobutenyl ketone
MESITYL OXIDE
Mesityl Oxide, pharmaceutical secondary standard
Ossido di mesitile
Oxyde de mesityle
Acetone, isopropylidene-
ACMC-1BOEP
AC1L1RU7
AC1Q1JB3
Mesityloxid [German]
Mesityloxyde [Dutch]
KSC494O1D
7471AF
UN1229
2,2-Dimethylvinyl methyl ketone
CTK3J4711
M0069
M1340
Methyl 2,2-dimethylvinyl ketone
NSC38717
Ossido di mesitile [Italian]
RP18648
HSDB 1195
Mesityl oxide, European Pharmacopoeia (EP) Reference Standard
Oxyde de mesityle [French]
3-Isohexen-2-one
BBL027732
CHEMBL3185916
DTXSID1029170
FEMA Number 3368
Jsp002461
LS-2950
Methyl 2-methyl-1-propenyl ketone
OR034477
OR219303
SBB040870
STL146350
UN 1229
A807813
CHEBI:89993
DSSTox_CID_9170
77LAC84669
AN-43889
ANW-41508
CJ-07569
CJ-32144
DSSTox_GSID_29170
KB-78313
NSC 38717
NSC-38717
SC-47106
TRA0020647
BB_NC-2260
Caswell No. 547
DSSTox_RID_78697
LMFA12000030
MFCD00008900
ZINC02038441
2-Methyl-2-pentenone-4
AI3-07702
Mesityl oxide, technical grade, 90%
RTR-005373
TR-005373
UNII-77LAC84669
AKOS000118892
EPA Pesticide Chemical Code 052401
Mesityl oxide, mixture of alpha- and beta-isomers
Q-201356
S14-1428
ZINC100019800
(CH3)2C=CHC(=O)CH3
BRN 1361550
FEMA No. 3368
FT-0628235
2-Methyl-4-oxo-2-pentene
4-Methyl-3-pentene-2-one
2-Methyl-2-penten-4-one
2-methylpent-2-en-4-one
4-Methyl-3-penten-2-on
4-Methyl-3-penten-2-one
4-Methylpent-3-en-2-one
4-Metil-3-penten-2-one
Tox21_202080
Tox21_303606
141-79-7
4-Methyl-3-penten-2-one, analytical reference material
WLN: 1Y1 & U1V1
MCULE-4922478422
NCGC00249161-01
NCGC00257514-01
NCGC00259629-01
3-Penten-2-one,4-methyl-
4-methyl-pent-3-en-2-one
CAS-141-79-7
EINECS 205-502-5
3-PENTEN,2-ONE,4-METHYL MESITYLOXIDE
Mesityl oxide [UN1229] [Flammable liquid]
3-Penten-2-one, 4-methyl-
MolPort-000-872-030
4-Methyl-3-penten-2-one, 9CI
4-Metil-3-penten-2-one [Italian]
Mesityl oxide, suitable for neutral marker for measuring electroosmotic flow (EOF), ~98%
4-Methyl-3-penten-2-on(DUTCH, GERMAN)
4-Methyl-3-penten-2-one, 90%
Mesityl oxide [UN1229] [Flammable liquid]
4-Methyl-3-penten-2-on [Dutch, German]
Mesityl oxide, technical, 90%, remainder 4-methyl-4-penten-2-one 100ml
InChI=1/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H
IUPAC name4-methylpent-3-en-2-one
SMILESCC(=CC(=O)C)C
InchiInChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3
Formula(CH3)2C=CH-COCH3
PubChem ID8858
Molweight98.145
LogP1.49
Atoms17
Bonds16
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones Alkenes Ketone

mVOC Specific Details

Volatilization
The Henry's Law constant for mesityl oxide is estimated as 3.67X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 8.21 mm Hg(1), and water solubility, 28,900 mg/L(2). This Henry's Law constant indicates that mesityl oxide is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 17 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 11 days(SRC). Mesityl oxide's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of mesityl oxide from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner DP; Physical & Thermodynamic Properties of Pure Chemicals Vol. 3 NY: Hemisphere Pub Corp (1989) (2) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data. CRC Press LLC, Boca Raton, FL. p. 285 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of mesityl oxide is estimated as 15(SRC), using a water solubility of 28,900 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that mesityl oxide is expected to have very high mobility in soil.
Literature: (1) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data. CRC Press LLC, Boca Raton, FL. p. 285 (2003) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
8.21 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Pratensis TER91narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaKlebsiella Pneumoniae ATCC 13883Rees et al. 2017
BacteriaStreptomyces Citreusn/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCollimonas Pratensis TER91sand containing artificial root exudatesGC/MSNo
BacteriaCollimonas Pratensis Ter91Headspace trapping/GC-MS
BacteriaKlebsiella Pneumoniae ATCC 13883LBSPME / GCxGC-TOFMSno
BacteriaStreptomyces Citreusn/an/a