3-Methoxybenzaldehyde (HCID 11569)

Überblick

3-methoxybenzaldehyde is a member of the class of benzaldehydes in which the hydrogen at position 3 of benzaldehyde has been replaced by a methoxy group. It has a role as a Brassica napus metabolite. It is a member of benzaldehydes and a monomethoxybenzene.

Namen und Bezeichner

Bevorzugter Name: 3-Methoxybenzaldehyde
IUPAC: 3-methoxybenzaldehyde
Lokaler Name: 3-Methoxybenzaldehyd
Englischer Name: 3-Methoxybenzaldehyde
Summenformel: C8H8O2
Molmasse: 136.15

Namen und Synonyme

3-Methoxybenzaldehyde591-31-13-AnisaldehydeBenzaldehyde, 3-methoxy-MetamethoxybenzaldehydeDTXSID50444478ZAO7S0IVHNSC-43794DTXCID3024447CHEBI:136805RefChem:94623209-712-8

Weitere Namen anzeigen

3-methoxy-benzaldehyd3-methoxybenzaldehdem-AnisaLANISALDEHYDE,3-META-ANISALDEHYD

M-ANISALDEHYDEm-Methoxybenzaldehyde3-Methoxy-benzaldehydeMFCD00003361CCRIS 960META-ANISALDEHYDEEINECS 209-712-8UNII-8ZAO7S0IVH

Datenbank-Bezeichner

CAS: 591-31-1
PubChem CID: 11569
DTXSID: DTXSID5044447
ChEMBL: CHEMBL22585
ChEBI: CHEBI:136805
UNII: 8ZAO7S0IVH
EC Number: 209-712-8
Nikkaji: J6.757A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 112

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP1.710

Flavoring AgentsEU Flavoring substances

Boiling Point143.00 °C. @ 50.00 mm Hg

Physical DescriptionLiquid

Physikochemische Eigenschaften

Schmelzpunkt: 187 °C · 187 °C
Siedepunkt: 143 °C50 · 143 °C50 mm Hg(lit.)
Dichte: 1.117 g/mL · 1.117 g/mL at 20 °C(lit.)
Dampfdruck: 1.3 hPa · 1.3 hPa (73 °C)
Brechungsindex: 20 · n20/D 1.553(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: Chloroform, Methanol (Slightly)
Aggregatzustand: Liquid
Farbe: Clear pale yellow to yellow
Wichte: 1.118 · 1.118
Geruch (Odor): 100 % · at 100.00%. anisic
Biologische Quelle: synthetic
Wasserlöslichkeit: insoluble
BRN: 606013 · 606013
Henry's Law Constant: 5.1 · 5.1×100 mol/(m3Pa) at 25℃, Ji et al. (2008)
InChI: 1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
InChIKey: WMPDAIZRQDCGFH-UHFFFAOYSA-N
SMILES: [H]C(=O)c1cccc(OC)c1
LogP: 1.71 · 1.710
CAS Datenbank: 591 · 591-31-1(CAS DataBase Reference)
NIST chemische Informationen: 3 · Benzaldehyde, 3-methoxy-(591-31-1)
EPA chemische Informationen: 3 · Benzaldehyde, 3-methoxy- (591-31-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 6% (5 of 84) of reports.

Warning

H315 (94%): 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 84 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Benzaldehyde, 3-methoxy-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Benzaldehyde, 3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (94%)

Sicherheitsdaten

F: 9-23
wgk: 3
tsca: TSCA listed
hs_code: 29124900
RTECS-Nr.: BZ2605000
risk_code: 36/37/38-36/38
Toxizität: sce-hmn:lyms 1 mmol/L MUREAV 206,17,88
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Selbstentzündungstemperatur: 225 °C

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

General Manufacturing InformationBenzaldehyde, 3-methoxy-: INACTIVE

Anwendungen · 1 Eintrag

Verwenden3-Methoxybenzaldehyde is used to prepare 3-(3-methoxy-phenyl)-1-phenyl-propenone by reaction with benzldehyde. It is used as an eluent for mono-13C isotopomers of vanillin in normal phase silica gel chromatography. It acts as an inhibitor of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) metabolism.

Darstellung

synthetische3-Methoxybenzaldehyde is obtained by the reaction of m-hydroxybenzaldehyde and dimethyl sulfate.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

3-Hydroxybenzaldehyd Dimethylsulfat

Nachgelagerte Produkte

3-(m-Methoxyphenyl)propionsure 7-Methoxycoumarin 1,1'-Spirobiindane-7,7'-diol 3-Methoxy-N-methylbenzylamine 97 trans-3-Methoxyzimtsure 3-Methylanisol 3-Hydroxy-alpha-((methylamino)-methyl)benzolmethanol, (R)-2-Bromo-5-methoxybenzaldehyde 3-Methoxybenzylamin 3-Methoxy-4-nitrobenzaldehyde m-(Chlormethyl)anisol 5,10,15,20-tetra(3-hydroxyphenyl)porphyrin

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