Results for:
PubChem ID: 31256

4-hydroxy-4-methylpentan-2-one

Mass-Spectra

Compound Details

Synonymous names
Acetonyldimethylcarbinol
Diacetonalcohol
Diacetonalcool
Diacetonalkohol
Diacetonealcool
Diacetone
Diacetone alcohol
Diacetonyl alcohol
Dimethyl acetonyl carbinol
Pyranton
SWXVUIWOUIDPGS-UHFFFAOYSA-N
Tyranton
Diacetone Alcohol, pharmaceutical secondary standard
Diacetone-alcool
Diketone alcohol
Pyraton
Pyranton A
ACMC-1BVXG
Diacetonalcohol [Dutch]
Diacetonalcool [Italian]
Diacetonalkohol [German]
4-Hydroxy-4-methylpentanone
Q7WP157PTD
AC1L1L91
AC1Q1K47
Diacetone-alcool [French]
KSC176O7D
4474AA
NSC9005
SCHEMBL28494
UN1148
UNII-Q7WP157PTD
CTK0H6771
LS-681
RL01069
CCRIS 6177
HSDB 1152
4-hydroxy-4-methylpentan-
4-Hydroxy-4-methylpentanone-2
4-hydroxy4-methyl-2-pentanone
BBL027463
CHEMBL3182048
DTXSID6024917
Jsp001572
NSC 9005
NSC-9005
OR034024
OR109764
SBB009084
STL146354
UN 1148
A805073
CHEBI:55381
DSSTox_CID_4917
ZINC1648359
AJ-28761
AK-41308
AN-43481
ANW-61448
CJ-05952
CJ-26683
DSSTox_GSID_24917
KB-39088
SC-80179
4-Hydroxy-2-keto-4-methylpentane
BB_NC-2286
Caswell No. 280
DSSTox_RID_77580
LMFA12000071
MFCD00004471
ZINC01648359
2-Hydroxy-2-methyl-4-pentanone
4-HYDROXY-4-METHYL-2-PENTANONE
4-hydroxy-4-methyl-2-pentanone(diacetonealcohol)
4-Hydroxy-4-methylpentan-2-one
4-Methyl-4-hydroxy-2-pentanone
AI3-00045
RTR-003687
ST51047025
TR-003687
4-hydroxy-4-methyl-2-pentanon
AKOS005721167
EPA Pesticide Chemical Code 033901
J-004939
J-515493
S14-1442
BRN 1740440
FT-0624587
Pentanone, 4-hydroxy-4-methyl-
2-Methyl-2-pentanol-4-one
2-Methyl-3-pentanol-4-one
2-methylpentan-2-ol-4-one
4-Hydroxy-4-methyl-2-pentanone, analytical standard
4-Methyl-2-pentanon-4-ol
2-pentanone, 4-hydroxy-4-methyl
4-Hydroxy-4-methyl pentan-2-one
4-hydroxy-4-methyl-pentan-2-one
4-methyl-4-oxidanyl-pentan-2-one
Tox21_201266
Tox21_303479
123-42-2
4-Hydroxy-4-methyl-pentan-2-on
4-Idrossi-4-metil-pentan-2-one
F0001-0366
MCULE-2623560163
NCGC00249012-01
NCGC00257419-01
NCGC00258818-01
2-Pentanone, 4-hydroxy-4-methyl-
CAS-123-42-2
EINECS 204-626-7
Diacetone alcohol [UN1148] [Flammable liquid]
(CH3)2C(OH)CH2C(O)CH3
4-Hydroxy-4-methyl-2-pentanone, 99%
MolPort-001-779-725
4-Idrossi-4-metil-pentan-2-one [Italian]
Diacetone alcohol [UN1148] [Flammable liquid]
WLN: QX1 & 1 & 1V1
4-Hydroxy-4-methyl-pentan-2-on(GERMAN, DUTCH)
171962-EP2281810A1
4-Hydroxy-4-methyl-pentan-2-on [German, Dutch]
4-01-00-04023 (Beilstein Handbook Reference)
InChI=1/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H
Microorganism:

Yes

IUPAC name4-hydroxy-4-methylpentan-2-one
SMILESCC(=O)CC(C)(C)O
InchiInChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
FormulaC6H12O2
PubChem ID31256
Molweight116.16
LogP0.22
Atoms20
Bonds19
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationKetones alcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for 4-hydroxy-4-methyl-2-pentanone has been estimated to be 4.24X10-9 atm-cu m/mole(1,SRC). Based upon this value for the Henry's Law constant, volatilization of 4-hydroxy-4-methyl-2-pentanone from surface water will not be expected to be an important transport process(2,SRC).
Literature: (1) Hine J, Mookerjee PK; J Org Chem 40: 292-8 (1975) (2) Lyman WJ et al; Handbook of Chem Property Estimation Methods NY: McGraw-Hill pp. 15-16 to 15-29 (1982)
Soil Adsorption
An estimated Koc of 21 can be calculated(SRC) from an estimated log Kow of -0.098(2) using a recommended regression equation(1). Based upon the estimated Koc and the reported infinite solubility of the compound in water(3), 4-hydroxy-4-methyl-2-pentanone will not be expected to strongly adsorb to sediment or suspended particulate matter(4,SRC). It will be expected to exhibit very high mobility in soil(4), and therefore, 4-hydroxy-4-methyl-2-pentanone may leach through soil to groundwater if it does not volatilize or biodegrade first(SRC).
Literature: (1) Lyman WJ et al; Handbook of Chem Property Estimation Methods NY: McGraw-Hill p. 4-9 (1982) (2) CLOGP3; PCGEMS Graphical Exposure Modeling System USEPA (1986) (3) Riddick JA et al; Organic Solvents NY,NY: John Wiley & Sons Inc (1984) (4) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.97 MM HG AT 20 DEG CSunshine, I. (ed.). CRC Handbook of Analytical Toxicology. Cleveland: The Chemical Rubber Co., 1969., p. 637
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaKlebsiella Pneumoniae ATCC 13883Rees et al. 2016
BacteriaPseudomonas Syringae S22naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Veronii R02narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaSalinispora Tropica CNB-440namarine sedimentGroenhagen et al., 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaKlebsiella Pneumoniae ATCC 13883LB GCxGC-TOF-MSno
BacteriaPseudomonas Syringae S22LB mediumGC/MSYes
BacteriaPseudomonas Veronii R02LB mediumGC/MSYes
BacteriaSalinispora Tropica CNB-440seawater-based A1GC/MS