3-Methoxybenzaldehyd
3-Methoxybenzaldehyde
Grundinformationen
- CAS
591-31-1- Standard-SMILES
COc1cccc(C=O)c1- InChIKey
WMPDAIZRQDCGFH-UHFFFAOYSA-N- Summenformel
- C8H8O2
- Durchschnittliche Molmasse
- 136,15 g/mol
- Monoisotopische Masse
- 136,05242949
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3-methoxybenzaldehyde is a member of the class of benzaldehydes in which the hydrogen at position 3 of benzaldehyde has been replaced by a methoxy group.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-benzaldehydm-AnisaLANISALDEHYDE,3-META-ANISALDEHYD
M-ANISALDEHYDEm-Methoxybenzaldehyde3-Methoxy-benzaldehydeMFCD00003361META-ANISALDEHYDEm-anisaldeyde3-methoxybenzaldehde3-methoxybenzaldhyde
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 Ų
- 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
LogP
1.710
1.71
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.
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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
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
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
General Manufacturing InformationBenzaldehyde, 3-methoxy-: INACTIVE
Anwendungen
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.
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