Standard Compound Records

Database Entry: cq_00500

2D-Structure

3D-Structure

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Basic Information

Name:Diacetyl;Biacetyl;Dimethylglyoxal;2,3-Butanedione
Synonyms:Diacetyl;Biacetyl;Dimethylglyoxal;2,3-Butanedione;151677-70-2;2,3-Butadione;2,3-Diketobutane;2,3-Dioxobutane;4-01-00-03644 (Beilstein Handbook Reference);431-03-8;AI3-03313;BRN 0605398;Butadione;Butanedione;Butanedione [UN2346] [Flammable liquid];CCRIS 827;DIACETYL;Diacetyl (natural);Dimethyl diketone;Dimethyl glyoxal;EINECS 207-069-8;FEMA No. 2370;Glyoxal, dimethyl-;HSDB 297;NSC 8750;UN2346;biacetyl;butane-2,3-dione;(CH3CO)2;2,3-Butandione;Acetoacetaldehyde;Butan-2,3-dione;Butanedione [UN2346];Lopac-D-3634
Molecular Weight:86.08924
Formula:C4H6O2
CAS:151677-70-2;431-03-8
Isomeric SMILES:CC(=O)C(=O)C
Canonical SMILES:CC(=O)C(=O)C
InChI:InChI=1/C4H6O2/c1-3(5)4(2)6/h1-2H3
Experimental Water Solubility:200 mg/mL at 15 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:135 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.34 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.07 [Predicted by ALOGPS]; -0.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00741
PubChem SID:153111
PubChem CID:650
ChemIDplus:000431038
CHEBI:16583
HMDB:|HMDB03407|
PDB Component ID:
MetaCyc ID:|NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO||DIACETYL|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C11149,1,2,31122.7N_AN_A23.06
2C49311,10,733196.5N_AN_A198.15
3C41039,12,843196.5N_AN_A198.15
4C112410,4,5,62122.7N_AN_A23.06
5O821065N_AN_AN_AN_A
6O72955N_AN_AN_AN_A
7H1111N_AN_A2.2N_AN_A2.32
8H2111N_AN_A2.2N_AN_A2.32
9H3111N_AN_A2.2N_AN_A2.32
10H4112N_AN_A2.2N_AN_A2.32
11H5112N_AN_A2.2N_AN_A2.32
12H6112N_AN_A2.2N_AN_A2.32

Mass Spectra related

C12N14 Mass data:86.0367794368
C13N14 Mass data:90.050198788
C12N15 Mass data:86.0367794368
C13N15 Mass data:90.050198788

Miscellanea

Order_Status:DONE
Organism:aci; bcl; bld; bur; cgb; cgl; dcin; dmgr; dncr; eca; eosa; etae; evvi; gox; ilo; lla; map; noc; rno; sac; sak; sam; sar; sas; sau; sav; sep; ser; smu; spa; spb; spz; azo; ddha; dkwa; ko; lsa; msm; pca; ret; rha; saa; sab; sph; spi; spj; spk; hsa; asp62977; babo262698; bcer226900; bhal86665; blic279010; bsub1423; bsui204722; cace1488; caulo; cbur227377; cjei306537; efae226185; frant; gvio251221; ljoh257314; llac1360; lmon265669; lpla220668; mace188937; mcap243233; mlot381; mmar267377; mmaz192952; mmob267748; mpen28227; msme246196; 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; llm; sao; sen; sfr; spf
Location:Fridge C UW Box 1 G2
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: