Showing Compound 3-Methoxybenzaldehyde (FDB007192)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:29 UTC

Update date

2020-02-24 19:10:47 UTC

Primary ID

FDB007192

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Methoxybenzaldehyde

Description

Anisaldehyde, or anisic aldehyde, is an organic compound that consists of a benzene ring substituted with an aldehyde and a methoxy group. It is a clear colorless liquid with a strong aroma. It comes in 3 varieties, ortho, meta, and para in which the two functional groups (methoxy and aldehyde) are alpha, beta, and gamma, respectively to each other. The unmodified term anisaldehyde generally refers to the para isomer. Anisaldehyde is found in anise, from which it gets its name. It is similar in structure to vanillin.

CAS Number

591-31-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
3-Anisaldehyde	ChEBI
m-Anisaldehyde	ChEBI
m-Methoxybenzaldehyde	ChEBI
Meta-anisaldehyde	ChEBI
Meta-methoxybenzaldehyde	ChEBI
Metamethoxybenzaldehyde	ChEBI
3-Methoxy-benzaldehyde	ChEMBL, HMDB
m-Anisaldehyde, 8ci	HMDB
m-Anisic aldehyde	HMDB
Benzaldehyde, 3-methoxy-	biospider
m-Anisaldehyde, 8CI	biospider

Predicted Properties

Property	Value	Source
Water Solubility	1.98 g/L	ALOGPS
logP	1.62	ALOGPS
logP	1.53	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	39.11 m³·mol⁻¹	ChemAxon
Polarizability	13.96 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H8O2

IUPAC name

3-methoxybenzaldehyde

InChI Identifier

InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3

InChI Key

WMPDAIZRQDCGFH-UHFFFAOYSA-N

Isomeric SMILES

COC1=CC(C=O)=CC=C1

Average Molecular Weight

136.1479

Monoisotopic Molecular Weight

136.0524295

Classification

Description

Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoyl derivatives

Direct Parent

Benzoyl derivatives

Alternative Parents

Substituents

Phenoxy compound
Methoxybenzene
Phenol ether
Benzoyl
Benzaldehyde
Anisole
Aryl-aldehyde
Alkyl aryl ether
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

a small molecule (CPD-8779 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 70.58%; H 5.92%; O 23.50%	CCD
Melting Point	Not Available
Boiling Point	Bp 30 125 ° Bp 3 88 - 90 °	CCD
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	p Ka14.61 ( 25° , hydrate, 1% EtOH)	CCD
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d 20 41.12	CCD
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3-Methoxybenzaldehyde, non-derivatized, GC-MS Spectrum	splash10-000i-2900000000-9f5cfeb0078b71478646	Spectrum
GC-MS	3-Methoxybenzaldehyde, non-derivatized, GC-MS Spectrum	splash10-000i-9800000000-8c6402d697d352358d8e	Spectrum
GC-MS	3-Methoxybenzaldehyde, non-derivatized, GC-MS Spectrum	splash10-000i-2900000000-9f5cfeb0078b71478646	Spectrum
GC-MS	3-Methoxybenzaldehyde, non-derivatized, GC-MS Spectrum	splash10-000i-9800000000-8c6402d697d352358d8e	Spectrum
Predicted GC-MS	3-Methoxybenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-059i-5900000000-388ad11af54a4491c500	Spectrum
Predicted GC-MS	3-Methoxybenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Methoxybenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-62f002eae16fe3df5e68	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-84f3e0d87c95fb96d260	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ue9-9200000000-d5c4904d1894da0930bd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-e5a9b53dddddfa07386d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-c0f50ae930e7b4831497	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kdi-9200000000-043b79d2a69ed5945403	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-85183aae6dd12de03af0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-0900000000-da4dcfe23b1bc889a555	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pdl-9100000000-be987e71c16b016a2eaa	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0900000000-039acf4403c9b4099eec	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-7900000000-494739f0db1b13dbd4fe	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-2e59809a26658357f2f6	2021-09-22	View Spectrum