Standard Compound Records

Database Entry: cq_00327

2D-Structure

3D-Structure

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Basic Information

Name:Acetoin;2-Acetoin;3-Hydroxybutan-2-one;3-Hydroxy-2-butanone;Dimethylketol
Synonyms:Acetoin;2-Acetoin;3-Hydroxybutan-2-one;3-Hydroxy-2-butanone;Dimethylketol;1-Hydroxethyl methyl ketone;1-Hydroxyethyl methyl ketone;2,3-Butanolone;2-01-00-00870 (Beilstein Handbook Reference);2-Butanone, 3-hydroxy-;2-Hydroxy-3-butanone;513-86-0;52217-02-4;ACETOIN;AI3-03314;Acethoin;Acetoin (natural);Acetyl methyl carbinol;Acetyl methyl carbinol [UN2621] [Flammable liquid];Acetylmethylcarbinol;BRN 0385636;Butan-2-ol-3-one;CCRIS 2918;EINECS 208-174-1;FEMA No. 2008;HSDB 974;Methanol, acetylmethyl-;NSC 7609;UN2621;gamma-Hydroxy-beta-oxobutane;3-hydroxybutan-2-one
Molecular Weight:88.10512
Formula:C4H8O2
CAS:513-86-0;52217-02-4
Isomeric SMILES:CC(C(=O)C)O
Canonical SMILES:CC(C(=O)C)O
InChI:InChI=1/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1
Experimental Water Solubility:1000 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:489 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.65 [Predicted by ALOGPS]; -0.3 [Predicted by PubChem via XLOGP]; -0.36 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00466
PubChem SID:153853
PubChem CID:179
ChemIDplus:000513860
CHEBI:15688
HMDB:|HMDB03243|
PDB Component ID:|HBR|
MetaCyc ID:|ACETOIN|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00304 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3141011,13,10,83375.3N_AN_A73.1
2C411714,12,944207.5N_AN_A211.2
3C113914,5,6,71116.9N_AN_A19.4
4O10614,155N_AN_AN_AN_A
5C112811,2,3,42224.4N_AN_A24.9
6O951166N_AN_AN_AN_A
7H8414N_AN_A4.26N_AN_AN_A
8H5313N_AN_A1.31N_AN_AN_A
9H6313N_AN_A1.31N_AN_AN_A
10H7313N_AN_A1.31N_AN_AN_A
11H2212N_AN_A2.09N_AN_AN_A
12H3212N_AN_A2.09N_AN_AN_A
13H4212N_AN_A2.09N_AN_AN_A
14H1110N_AN_A4.14N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB03243||

C12N14 Mass data:88.052429501
C13N14 Mass data:92.0658488522
C12N15 Mass data:88.052429501
C13N15 Mass data:92.0658488522

Miscellanea

Order_Status:DONE
Organism:asp62977; babo262698; bhal86665; blic279010; bsub1423; bsui204722; cace1488; caulo; cbur227377; cjei306537; frant; gvio251221; ljoh257314; llac1360; lmon265669; lpla220668; mace188937; mbar269797; mcap243233; mlot381; mmar267377; mmob267748; mpen28227; nfar247156; nmen65699; noce323261; oihe182710; paer287; pcar338963; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sepi176279; sepi176280; smel382; spne1313; spne170187; spom246200; spyo186103; spyo295319; ssp1131-1; sthe264199; sthe292459; sthe299768; tthe300852; vcho243277; vcho
Location:
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;hmdb
Similar Structure:|cq_13614||cq_00550||cq_01140|
Comments: