UCSF

ZINC00895323

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2004 9 No

Popular Name: Phenylacetaldehyde Phenylacetaldehyde

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CAS Numbers: 122-78-1 , [122-78-1]

Other Names:

"Phenylacetaldehyde, 97.5% [stabilized with 100 ppm citric acid]"

.alpha.-toluic aldehyde; 1-Oxo-2-phenylethane; 2-phenylacetaldehyde; 2-Phenylethanal; a-Phenylacetaldehyde; a-Tolualdehyde; a-toluic aldehyde; alpha-Phenylacetaldehyde; Alpha-tolualdehyde; Alpha-toluic aldehyde; Benzenacetaldehyde; Benzeneacetaldehyde; Be

.alpha.-toluic aldehyde;1-Oxo-2-phenylethane;2-Phenylacetaldehyde;2-Phenylethanal;a-Phenylacetaldehyde;a-Tolualdehyde;a-Toluic aldehyde;alpha-Phenylacetaldehyde;alpha-Tolualdehyde;alpha-Toluic aldehyde;Benzenacetaldehyde;Benzeneacetaldehyde;Benzylcarboxal

1-Oxo-2-phenylethane

1-Oxo-2-phenylethane; 2-Phenylethanal; 2-phenylacetaldehyde; Benzacetaldehyde; Benzeneacetaldehyde; Hyacinthin; Phenacetaldehyde; Phenylacetic aldehyde; alpha-phenylacetaldehyde; alpha-tolualdehyde; alpha-toluic aldehyde; phenylacetaldehyde

1-Oxo-2-phenylethane; 2-Phenylethanal; Acetaldehyde, phenyl-; Acetaldehyde, phenyl- (8CI); Benzeneacetaldehyde; Benzylcarboxaldehyde; Hyacinthin; Oxophenylethane; Phenylacetaldehyde (natural); Phenylacetic aldehyde; Phenylethanal; alpha-Tolualdehyde; alph

1-Oxo-2-phenylethane; 2-Phenylethanal; AI3-02175; Acetaldehyde, phenyl-; Benzeneacetaldehyde; Benzylcarboxaldehyde; EINECS 204-574-5; FEMA No. 2974; Hyacinthin; LS-3037; NSC 406309; Oxophenylethane; Phenylacetaldehyde; Phenylacetaldehyde (natural); Phenyl

122-78-1; C00601; Phenylacetaldehyde; alpha-Tolualdehyde

122-78-1; phenylacetaldehyde

2-phenylacetaldehyde

746

alpha-Tolyaldehyde

CHEBI:43163; CHEBI:8084; CHEBI:14778; CHEBI:25972

MFCD00006993

Phenylacetaldehyde (40-55% in Diethyl Phthalate)

Phenylacetaldehyde, 95%

Phenylacetaldehyde, 98%, stabilized

Phenylacetaldehyde, 99%+

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) 1.94 4.98 -5.85 0 1 0 17 120.151 2 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 1.959 Bitter DB
BP [°C] 193 Acros Organics
Boiling_Point 194-196? Alfa-Aesar
Boiling_Point 194-196° Alfa-Aesar
ALOGPS_SOLUBILITY 2.08e+00 g/l DrugBank-experimental
UniProt Database Links ALDO1_MAIZE; AMO1_ARTS1; AMO2_ARTS1; AMO_ARATH; AMO_ECOLI; AMO_ENTAE; AMO_KLEOK; AMO_LENCU; AMO_PEA; AMO_PICAN; AOC2_HUMAN; AOC2_MOUSE; AOC3_BOVIN; AOC3_HUMAN; AOC3_MOUSE; AOC3_PONAB; AOC3_RAT; AOCX_BOVIN; AOCY_BOVIN; FEAB_ECOLI; NCS1_COPJA; OXD_BACSX; PA ChEBI
Patent Database Links EP1000937; EP1229012; EP1552814; EP1857436; US2002128518; WO2007134666 ChEBI
PUBCHEM_PATENT_ID EP1020768A1 IBM Patent Data
H phrase H317: May cause an allergic skin reaction Acros Organics
P phrase P280: Wear eye protection/face protection Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R43: May cause sensitisation by skin contact. Acros Organics
Reactome Database Links REACT_980 ChEBI
S phrase S24: Avoid contact with skin. Acros Organics
S phrase S24: Avoid contact with skin.; S37: Wear suitable gloves. Acros Organics
Hazard XN: Harmful Acros Organics

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Direct Reactome Annotations (via ChEBI)

Description Species
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2

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

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