UCSF

ZINC00895238

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2004 6 Yes

Popular Name: Acetoin Acetoin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 513-86-0 , 51555-24-9 , [513-86-0]

Other Names:

"Acetoin, 95%"

(+)-acetoin; (S)-2-acetoin; (S)-acetoin; (S)-acetylmethylcarbinol; CPD-255; L-(+)-acetoin

(R)-2-acetoin; (R)-3-hydroxy-2-butanone; (R)-3-hydroxybutan-2-one; (R)-acetoin; (R)-dimethylketol; 1-Hydroxyethyl methyl ketone; 2,3-Butanolone; 2-Acetoin; 2-Butanol-3-one; 2-Butanone, 3-hydroxy-; 2-Hydroxy-3-butanone; 2-hydroxy-3-oxobutane; 3-Hydroxy-2-b

(R)-2-acetoin;(R)-3-hydroxy-2-butanone;(R)-3-hydroxybutan-2-one;(R)-acetoin;(R)-dimethylketol;1-Hydroxyethyl methyl ketone;2,3-Butanolone;2-Acetoin;2-Butanol-3-one;2-Hydroxy-3-butanone;2-Hydroxy-3-oxobutane;3-Hydroxy-2-butanone;3-Hydroxybutan-2-one;3-Hydr

(S)-2-Acetoin; (S)-Acetoin; C01769

(S)-acetoin

1-Hydroxyethyl methyl ketone; 2,3-Butanolone; 2-Butanone, 3-hydroxy-; 2-Hydroxy-3-butanone; 3-Hydroxy-2-butanone; AI3-03314; Acethoin; Acetoin; Acetoin (natural); Acetyl methyl carbinol; Acetyl methyl carbinol [UN2621] [Flammable liquid]; Acetylmethylcarb

1-Hydroxyethyl methyl ketone; 2,3-Butanolone; 2-Hydroxy-3-butanone; Acetyl methyl carbinol; acetoin; gamma-Hydroxy-beta-oxobutane

2-Acetoin; 3-Hydroxy-2-butanone; 3-Hydroxybutan-2-one; 513-86-0; Acetoin; C00466; Dimethylketol

3-Hydroxy-2-butanone

3-Hydroxy-2-butanone, monomer + dimer

3-Hydroxy-2-butanone, monomer + dimer, 95%

3-Hydroxy-2-butanone;Acetoin

3-Hydroxybutan-2-one

Acetoin (May exist as crystalline dimer)

Acetoin, 96%, may exist as mixture of monomer and dimer

Acetoin, 99%+

Acetyl methyl carbinol

Acetylmethylcarbinol

CHEBI:22181; CHEBI:13707; CHEBI:11831; CHEBI:2397

CHEBI:412; CHEBI:43165; CHEBI:18770; CHEBI:11058

MFCD00004521

MFCD00038696

R,3-Hydroxybutan-2-One

S,3-Hydroxybutan-2-One

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.41 0.67 -5.78 1 2 0 37 88.106 1 ↓

Vendor Notes

Note Type Comments Provided By
BP 144 TCI
BP [°C] 148 Acros Organics
Boiling_Point 148? Alfa-Aesar
Boiling_Point 148° Alfa-Aesar
Mp [°C] 15 Acros Organics
ALOGPS_SOLUBILITY 4.73e+02 g/l DrugBank-experimental
UniProt Database Links ACOA_BACSU; ACOA_CUPNH; ACOB_BACSU; ACOB_CUPNH; ACOC_BACSU; ACOC_CUPNH; ACOC_PSEPU; ACOR_BACSU; ACOR_CUPNH; ACOX_CUPNH; ACSA_CUPNH; ACSA_PENCH; ACUA_BACLD; ACUA_BACSU; ACUB_BACSU; ACUC_BACSU; ACUC_STAAC; ACUC_STAAM; ACUC_STAAN; ACUC_STAAR; ACUC_STAAS; ACU ChEBI
Patent Database Links EP0784936; EP0990634; EP1704847; US2007180630; US2008214583; WO2005105804 ChEBI
H phrase H226: Flammable liquid and vapor Acros Organics
H phrase H226: Flammable liquid and vapor; H315: Causes skin irritation; H319: Causes serious eye irritation Acros Organics
P phrase P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking Acros Organics
P phrase P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P362: Take off contaminated clothing and wash before reuse; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water f Acros Organics
R phrase R10: Flammable. Acros Organics
R phrase R10: Flammable.; R36/38: Irritating to eyes and skin. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.