3-Hydroxy-p-anissure

Isovanillic Acid

HCID 12575CAS 645-08-9

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Grundinformationen

Standard-SMILES: COc1ccc(C(=O)O)cc1O
InChIKey: LBKFGYZQBSGRHY-UHFFFAOYSA-N
Summenformel: C8H8O4
Durchschnittliche Molmasse: 168,15 g/mol
Monoisotopische Masse: 168,04225874

Überblick

3-hydroxy-4-methoxybenzoic acid is a methoxybenzoic acid that is 4-methoxybenzoic acid bearing a hydroxy substituent at position 3. It has a role as an antibacterial agent and a plant metabolite. It is a methoxybenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-hydroxy-4-methoxybenzoate.

Namen und Bezeichner

Bevorzugter Name: Isovanillic Acid
IUPAC: 3-hydroxy-4-methoxybenzoic acid
Lokaler Name: 3-Hydroxy-p-anissure
Englischer Name: 3-Hydroxy-4-methoxybenzoic acid
Summenformel: C8H8O4
Molmasse: 168.15

Namen und Synonyme

3-HYDROXY-4-METHOXYBENZOIC ACIDIsovanillic acid645-08-9Acide isovanillique3-Hydroxy-p-anisic acid3-Hydroxyanisic acidA8D1DUX2PRCHEBI:63798DTXSID40214745RefChem:792443DTXCID70137236211-430-5

Weitere Namen anzeigen

Diosmin Impurity AAKOS 220-48ThenblueacidIsovanillic aciDiosmin Impurity 1acideisovanilliqueIsovanillicAcid>Diosmin Impurity 10RARECHEM AL BE 0068

Benzoic acid, 3-hydroxy-4-methoxy-MFCD00002507p-Anisic acid, 3-hydroxy-3-Hydroxy-4-methoxy-benzoic acidCHEMBL887004-methoxy-3-oxidanyl-benzoic acid74309-78-7EINECS 211-430-5

Datenbank-Bezeichner

CAS: 645-08-9
PubChem CID: 12575
DTXSID: DTXSID40214745
ChEMBL: CHEMBL88700
ChEBI: CHEBI:63798
UNII: A8D1DUX2PR
EC Number: 211-430-5
Nikkaji: J7.068H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 168

Experimentelle und physikochemische Eigenschaften

Food AdditivesFood

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 250 · 250-253 °C(lit.)
Siedepunkt: 257.07 °C · 257.07°C (rough estimate)
Dichte: 1.3037 · 1.3037 (rough estimate)
Brechungsindex: 1.509 · 1.5090 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: Powder
pka: 4.35 · 4.35±0.10(Predicted)
Farbe: Beige to gray-brown
BRN: 2208365 · 2208365
InChI: 1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)
InChIKey: LBKFGYZQBSGRHY-UHFFFAOYSA-N
SMILES: COc1ccc(cc1O)C(O)=O
LogP: 1.35 · 1.350 (est)
CAS Datenbank: 645 · 645-08-9(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-Hydroxy-4-methoxybenzoic acid(645-08-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.