UCSF

ZINC02567933

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 11 No

Popular Name: Vanillin Vanillin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 121-33-5 , 15174-69-3 , 2080-75-3 , 74495-74-2 , 881-68-5 , [121-33-5]

Other Names:

"Vanillin, 99%"

121-33-5; 4-Hydroxy-3-methoxy-benzaldehyde; 4-Hydroxy-3-methoxybenzaldehyde; C00755; Vanillaldehyde; Vanillin

121-33-5; 4-hydroxy-3-methoxybenzaldehyde; vanillin

121-33-5; D00091; Vanillin (NF)

2-Methoxy-4-formylphenol; 3-methoxy-4-hydroxybenzaldehyde; 4-Formyl-2-methoxyphenol; 4-HYDROXY,3-METHOXY-BENZALDEHYDE; 4-Hydroxy-3-methoxy-benzaldehyde; 4-Hydroxy-3-methoxybenzaldehyde; 4-Hydroxy-5-methoxybenzaldehyde; 4-Hydroxy-m-anisaldehyde; Benzaldehy

2-Methoxy-4-formylphenol; 3-Methoxy-4-hydroxybenzaldehyde; 4-Formyl-2-methoxyphenol; 4-Hydroxy-3-methoxybenzaldehyde; 4-Hydroxy-5-methoxybenzaldehyde; 4-Hydroxy-m-anisaldehyde; AI3-00093; BRN 0472792; Benzaldehyde, 4-hydroxy-3-methoxy-; C8H8O3; CCRIS 2687

2-Methoxy-4-formylphenol; 3-methoxy-4-hydroxybenzaldehyde; 4-hydroxy-m-anisaldehyde; Benzaldehyde, 4-hydroxy-3-methoxy-; Lioxin; Protocatechualdehyde 3-methyl ether; m-Anisaldehyde, 4-hydroxy-; p-hydroxy-m-methoxybenzaldehyde; p-vanillin; vanillin

2-Methoxy-4-formylphenol;3-Methoxy-4-hydroxybenzaldehyde;3-Methoxy-4-hydroxybenzaldehyde (vanillin);4-Formyl-2-methoxyphenol;4-hydroxy 3-methoxybenzaldehyde;4-Hydroxy-3-methoxy-benzaldehyde;4-Hydroxy-3-methoxy-Benzaldehyde-5-chlorovanillin;4-Hydroxy-3-met

4-​Hydroxy-​3-​methoxy-​d3 benzaldehyde

4-​Hydroxy-​3-​methoxy-​d3 benzaldehyde

4-Hydroxy-3-methoxy-benzaldehyde

4-Hydroxy-3-methoxybenzaldehyde

4-hydroxy-3-methoxybenzaldehyde; Vanillin; bmse010006

CHEBI:1842; CHEBI:48387; CHEBI:15302; CHEBI:20380

DNC006146

LS-2459; Oleoresin vanilla; Resins, oleo-, vanilla; Resins, oleo-, vanilla-bean; VANILLA, OLEORESIN (VANILLA SPP.); Vanilla oleoresin

MFCD00006942

N/A

NA

Vanillin (contains H2SO4) Ethanol Solution [for TLC Stain]

Vanillin (NF)

Vanillin acetate

Vanillin [121-33-5]; (4-Hydroxy-3-methoxybenzaldehyde)

Vanillin, 99%

Vanillin, 99%, pure

VANILLIN; [121-33-5]

Vanillin;3-Methoxy-4-hydroxybenzaldehyde

Vanillinum

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) 1.07 1.39 -8.79 1 3 0 47 152.149 2 ↓
Hi High (pH 8-9.5) 1.07 2.32 -46.44 0 3 -1 49 151.141 2 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 170 (p=15 torr) Acros Organics
Boiling_Point 170?/15mm Alfa-Aesar
Boiling_Point 170°/15mm Alfa-Aesar
BP 284 TCI
Mp [°C] 81 - 84 Acros Organics
MP 81-83 °C(lit.) Indofine
Melting_Point 81-83? Alfa-Aesar
Melting_Point 81-83° Alfa-Aesar
MP 83 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 97% APIChem
UniProt Database Links AOXA_BOVIN; AOXA_CAVPO; AOXA_HUMAN; AOXA_MACFA; AOXA_MOUSE; AOXA_RABIT; AOXA_RAT; HCHL_PSEFL; LSDX1_SPHPI; LSDX3_SPHPI; U71C1_ARATH; U71C2_ARATH ChEBI
Patent Database Links EP1504744; EP1514877; EP1552814; EP1574217; EP1576958; EP1591099; EP1621194; EP1661973; EP1705171; EP1707187; EP1707188; EP1747775; EP1762215; EP1790333; EP1857436; EP1913936; EP1923702; EP1927350; EP1932516; EP1935424; EP1964544; EP1974773; EP1982712; EP ChEBI
H phrase H319: Causes serious eye irritation Acros Organics
SOLUBILITY methanol: 0.1 g/mL, clear Indofine
Target Others Selleck Chemicals
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing Acros Organics
R phrase R36: Irritating to eyes. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
Hazard XI: Irritant Acros Organics
MP ~ 81o C Indofine

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

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