Results for:
PubChem ID: 31256

4-hydroxy-4-methylpentan-2-one

Mass-Spectra

Compound Details

Synonymous names
Diacetone alcohol
4-HYDROXY-4-METHYL-2-PENTANONE
123-42-2
4-Hydroxy-4-methylpentan-2-one
Diacetonalkohol
Diketone alcohol
Diacetonalcohol
Diacetone
Pyranton
Tyranton
Acetonyldimethylcarbinol
Diacetone-alcool
Pyranton A
2-Pentanone, 4-hydroxy-4-methyl-
Diacetonalcool
2-Methyl-2-pentanol-4-one
Diacetonyl alcohol
4-Hydroxy-2-keto-4-methylpentane
4-Idrossi-4-metil-pentan-2-one
Dimethyl acetonyl carbinol
4-Hydroxy-4-methylpentanone-2
Caswell No. 280
2-Hydroxy-2-methyl-4-pentanone
4-Hydroxy-4-methyl-pentan-2-on
4-Hydroxy-4-methyl pentan-2-one
NSC 9005
CCRIS 6177
Pyraton
HSDB 1152
UNII-Q7WP157PTD
EINECS 204-626-7
Q7WP157PTD
EPA Pesticide Chemical Code 033901
BRN 1740440
DTXSID6024917
CHEBI:55381
AI3-00045
NSC-9005
4-Hydroxy-4-methylpentanone
4-Methyl-2-pentanon-4-ol
DTXCID304917
4-Methyl-4-hydroxy-2-pentanone
EC 204-626-7
4-01-00-04023 (Beilstein Handbook Reference)
(CH3)2C(OH)CH2C(O)CH3
Diacetonealcool
Diacetonalcohol [Dutch]
Diacetonalcool [Italian]
Diacetonalkohol [German]
Diacetone-alcool [French]
CAS-123-42-2
Pentanone, 4-hydroxy-4-methyl-
UN1148
4-Idrossi-4-metil-pentan-2-one [Italian]
4-hydroxy-4-methyl-pentan-2-one
4-Hydroxy-4-methyl-pentan-2-on [German, Dutch]
Diacetonalkohol(german)
Diacetone alcohol [UN1148] [Flammable liquid]
SCHEMBL28494
2-Methyl-3-pentanol-4-one
Hydroxy-4-methyl-2-pentanone
DIACETONE ALCOHOL [MI]
4-hydroxy4-methyl-2-pentanone
CHEMBL3182048
DIACETONE ALCOHOL [INCI]
NSC9005
4-methyl-4-oxidanyl-pentan-2-one
Tox21_201266
Tox21_303479
BBL027463
LMFA12000071
MFCD00004471
STL146354
AKOS005721167
MCULE-2623560163
UN 1148
4-Hydroxy-4-methyl-2-pentanone, 99%
WLN: QX1 & 1 & 1V1
NCGC00249012-01
NCGC00257419-01
NCGC00258818-01
VS-08543
DB-062159
H0272
NS00001204
EN300-19341
4-HYDROXY-4-METHYL-2-PENTANONE [HSDB]
4-Hydroxy-4-methyl-pentan-2-on(GERMAN, DUTCH)
A805073
Diacetone alcohol [UN1148] [Flammable liquid]
Q421486
4-Hydroxy-4-methyl-2-pentanone, analytical standard
DIACETONE ALCOHOL, (FLAMMABLE LIQUID LABEL)
J-004939
J-515493
DIACETONE ALCOHOL, (COMBUSTIBLE LIQUID LABEL)
F0001-0366
InChI=1/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H
Diacetone Alcohol, Pharmaceutical Secondary Standard; Certified Reference Material
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
LogP-0.2
Atoms8
Bonds2
H-bond Acceptor2
H-bond Donor1
Chemical Classificationalcohols ketones
CHEBI-ID55381
Supernatural-IDSN0357542

mVOC Specific Details

Boiling Point
DegreeReference
167.9 °C peer reviewed
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
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaKlebsiella PneumoniaeNARees et al. 2017
EukaryotaChromera VeliaCulture Collection of Algae and Protozoa (CCAP) at the SAMS Limited Scottish Marine Institute (Oban, Argyll, Scotland, UK)Koteska et al. 2023
ProkaryotaKlebsiella PneumoniaeNARees et al. 2016a
ProkaryotaPseudomonas Veroniinarhizosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPseudomonas Syringaenaphyllosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaSalinispora Tropicanamarine sedimentGroenhagen et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaKlebsiella PneumoniaeLBSPME / GCxGC-TOFMSno
EukaryotaChromera Veliaseawater media L1OSSA/GC-MSno
ProkaryotaKlebsiella PneumoniaeLB GCxGC-TOF-MSno
ProkaryotaPseudomonas VeroniiLB mediumGC/MSyes
ProkaryotaPseudomonas SyringaeLB mediumGC/MSyes
ProkaryotaSalinispora Tropicaseawater-based A1GC/MSno