Basic information
- Standard SMILES
COc1cccc(C=O)c1- InChIKey
WMPDAIZRQDCGFH-UHFFFAOYSA-N- Molecular formula
- C8H8O2
- Average molar mass
- 136.15 g/mol
- Monoisotopic mass
- 136.0524295
Overview
3-methoxybenzaldehyde is a member of the class of benzaldehydes in which the hydrogen at position 3 of benzaldehyde has been replaced by a methoxy group.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.
Names & identifiers
- Preferred name
- 3-Methoxybenzaldehyde
- IUPAC
- 3-methoxybenzaldehyde
- English name
- 3-Methoxybenzaldehyde
- Molecular formula
- C8H8O2
- Molecular weight
- 136.15
Names & synonyms
3-Methoxybenzaldehyde591-31-13-AnisaldehydeBenzaldehyde, 3-methoxy-MetamethoxybenzaldehydeDTXSID50444478ZAO7S0IVHNSC-43794DTXCID3024447CHEBI:136805RefChem:94623209-712-8
Show more names
3-methoxy-benzaldehyd3-methoxybenzaldehdem-AnisaLANISALDEHYDE,3-META-ANISALDEHYD
M-ANISALDEHYDEm-Methoxybenzaldehyde3-Methoxy-benzaldehydeMFCD00003361CCRIS 960META-ANISALDEHYDEEINECS 209-712-8UNII-8ZAO7S0IVH
Database identifiers
- CAS
591-31-1- PubChem CID
- 11569
- DTXSID
DTXSID5044447- ChEMBL
CHEMBL22585- ChEBI
CHEBI:136805- UNII
- 8ZAO7S0IVH
- EC Number
- 209-712-8
- Nikkaji
- J6.757A
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 112
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.710
Flavoring AgentsEU Flavoring substances
Boiling Point143.00 °C. @ 50.00 mm Hg
Physical DescriptionLiquid
Physicochemical properties
- Melting point
- 187 °C · 187 °C
- Boiling point
- 143 °C50 · 143 °C50 mm Hg(lit.)
- Density
- 1.117 g/mL · 1.117 g/mL at 20 °C(lit.)
- vapor pressure
- 1.3 hPa · 1.3 hPa (73 °C)
- refractive index
- 20 · n20/D 1.553(lit.)
- FLAVIS Number
- 5.158 · 05.158 | 3-Methoxybenzaldehyde
- Flash point
- 230 °F · >230 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- Chloroform, Methanol (Slightly)
- form
- Liquid
- color
- Clear pale yellow to yellow
- Specific Gravity
- 1.118 · 1.118
- Odor
- 100 % · at 100.00%. anisic
- biological source
- synthetic
- Water Solubility
- insoluble
- Sensitive
- Air Sensitive
- 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 DataBase Reference
- 591 · 591-31-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 ZAO7S0IVH · 8ZAO7S0IVH
- NIST Chemistry Reference
- 3 · Benzaldehyde, 3-methoxy-(591-31-1)
- EPA Substance Registry System
- 3 · Benzaldehyde, 3-methoxy- (591-31-1)
- UNSPSC Code
- 12352114 · 12352114
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38-36/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- RTECS
- 2605000 · BZ2605000
- F
- 9 · 9-23
- Autoignition Temperature
- 225 °C · 225 °C
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29124900 · 29124900
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Toxicity
- 1 mmol/L · sce-hmn:lyms 1 mmol/L MUREAV 206,17,88
Safety & regulation
GHS classification
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.
Hazard information
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%)
Safety data
- F
- 9-23
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BZ2605000
- hs_code
- 29124900
- Toxicity
- sce-hmn:lyms 1 mmol/L MUREAV 206,17,88
- risk_code
- 36/37/38-36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- hazard_class
- IRRITANT
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Autoignition Temperature
- 225 °C
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
General Manufacturing InformationBenzaldehyde, 3-methoxy-: INACTIVE
Applications
Uses3-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.
General Descriptionm-Anisaldehyde has significant antifungal activity against Candida sp., including the azole-resistant strains.
Preparation methods
Preparation3-Methoxybenzaldehyde is obtained by the reaction of m-hydroxybenzaldehyde and dimethyl sulfate.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 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.
Related reactions
367 records
Linked notes
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