ContaminantDB: HYDROXYACETONE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:09:19 UTC

Update Date

2016-11-09 01:09:39 UTC

Accession Number

CHEM006038

Identification

Common Name

HYDROXYACETONE

Class

Small Molecule

Description

A propanone that is acetone in which one of the methyl hydrogens is replaced by a hydroxy group.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-Hydroxy-2-propanone	ChEBI
2-Ketopropyl alcohol	ChEBI
Acetol	ChEBI
Acetone alcohol	ChEBI
Methylketol	ChEBI
Pyruvic alcohol	ChEBI
Pyruvinalcohol	ChEBI
1-Hydroxy-2-acetone	HMDB
1-Hydroxyacetone	HMDB
2-Oxopropanol	HMDB
Acetylcarbinol	HMDB
Acetylmethanol	HMDB
Hydroxymethyl methyl ketone	HMDB
Hydroxypropanone	HMDB
alpha-Hydroxyacetone	HMDB
Α-hydroxyacetone	HMDB
Hydroxyacetone	HMDB

Chemical Formula

C₃H₆O₂

Average Molecular Mass

74.079 g/mol

Monoisotopic Mass

74.037 g/mol

CAS Registry Number

116-09-6

IUPAC Name

1-hydroxypropan-2-one

Traditional Name

acetone alcohol

SMILES

CC(=O)CO

InChI Identifier

InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3

InChI Key

XLSMFKSTNGKWQX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha-hydroxy ketones. These are organic compounds containing a carboxylic acid, and an amine group attached to the alpha carbon atom, relative to the C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-hydroxy ketones

Alternative Parents

Substituents

Alpha-hydroxy ketone
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:27957 )
methyl ketone (CHEBI:27957 )
propanone (CHEBI:27957 )
a small molecule (ACETOL )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	680 g/L	ALOGPS
logP	-1	ALOGPS
logP	-0.71	ChemAxon
logS	0.96	ALOGPS
pKa (Strongest Acidic)	13.88	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	17.9 m³·mol⁻¹	ChemAxon
Polarizability	7.26 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-07305dfad59d2227ffa7	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-2534cfaae5c1ba708730	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-017j-0930000000-279a3f07932eb1839074	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-017j-0920000000-f1af25b38da545edc6c5	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-2950000000-31f525aaa70eed911510	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-01rb-2900000000-bbb084ba481440566b91	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-2950000000-b22d81e8da17e3f02d19	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-07305dfad59d2227ffa7	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-2534cfaae5c1ba708730	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-017j-0930000000-279a3f07932eb1839074	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-017j-0920000000-f1af25b38da545edc6c5	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-2950000000-31f525aaa70eed911510	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-01rb-2900000000-bbb084ba481440566b91	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-2950000000-b22d81e8da17e3f02d19	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-5e6801cf968784a5b9de	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00gi-9300000000-e781920c2fc8ee89a28a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 3V, positive	splash10-00di-9000000000-2d613d85b2a9ab4b81c4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 4V, positive	splash10-00di-9000000000-8aac708a68b987439cae	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 5V, positive	splash10-00di-9000000000-7aa091c76f3b2e3533f6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 6V, positive	splash10-00di-9000000000-a96f1f74ed0a81fc555b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 7V, positive	splash10-05fr-9000000000-9e9863e2481fe663a1c2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 8V, positive	splash10-0ab9-9000000000-24d5b9ab081d2ab1dc4e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 9V, positive	splash10-0a4i-9000000000-bf699c4edab22a9c3392	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 10V, positive	splash10-0a4i-9000000000-06ca82c23199feec7913	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 11V, positive	splash10-0a4i-9000000000-6063e22276e13798069c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 12V, positive	splash10-0a4i-9000000000-df73e7e99651b56301bf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 13V, positive	splash10-0a4i-9000000000-cab5dcbf47489b84ed56	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 14V, positive	splash10-0a4i-9000000000-490e579ce5b7ee61e4b6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 15V, positive	splash10-0a4i-9000000000-82946f673383e2e48eed	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 16V, positive	splash10-0a4i-9000000000-9e922e16d939cec82078	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 17V, positive	splash10-0a4i-9000000000-e9f30d809fd20007a0d5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 18V, positive	splash10-0a6r-9000000000-5125f6367687313ab7e1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 19V, positive	splash10-0a6r-9000000000-81a018ab2528282c82bf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 20V, positive	splash10-0a6r-9000000000-3dd73306f979d472425e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-535f26482c157dec5ff5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9000000000-9f6cd14ffcf61c467363	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9000000000-4b977c4569c666841170	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-359666943b9e9621209c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-67ac069288bf16663cf7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-1ad0fc4aef1abc1d687f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-35ce377642adfe80d15b	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-50a216336c293bf1b3ba	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum