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Product No: AA6783

3-Methoxybenzaldehyde, 98%

Name: 3-Methoxybenzaldehyde
Brand: Chempure

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CAS Number

591-31-1

Molecular Weight

136.15

Formula

C8H8O2

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About this item

IUPAC name	3-methoxybenzaldehyde
canonical smiles	COC1=CC=CC(=C1)C=O
inchi	InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
inchi key	WMPDAIZRQDCGFH-UHFFFAOYSA-N
molecular formula	C8H8O2
synonyms	3-Methoxybenzaldehyde 591-31-1 M-ANISALDEHYDE m-Methoxybenzaldehyde 3-Anisaldehyde
Compound Description	3-methoxybenzaldehyde is a member of the class of benzaldehydes in which the hydrogen at position 3 of benzaldehyde has been replaced by a methoxy group.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. 3-Methoxybenzaldehyde is a natural product found in Syzygium aromaticum with data available.

Computed Properties

Molecular Weight:	136.15 g/mol
XLogP3:	1.8
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	2
Rotatable Bond Count:	2
Exact Mass:	136.052429494 g/mol
Monoisotopic Mass:	136.052429494 g/mol
Topological Polar Surface Area:	26.3 Å²
Heavy Atom Count:	10
Formal Charge:	0
Complexity:	112
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Vanillin

o-Phthalaldehyde

2,6-Diisocyanatotoluene

Styrene oxide

2,4-Diisocyanato-1-methylbenzene

Carvone, (+/-)-

5-Chloro-2-methyl-4-isothiazolin-3-one

Carvone, (-)-

Methylthiouracil

2-Cyclohexen-1-one

Carvone, (+)-

Acetovanillone

2,6-Dichlorobenzonitrile

Cyclohexanone

Piperonal

hazard signal	Warning
hazard classes and categories	Skin Irrit. 2 (100%) Eye Irrit. 2A (100%) STOT SE 3 (90%)
precautionary statement codes	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
hazard statements	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (90%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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About this item

Documentation

Certificate of Analysis

Lot Number

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CAS #

*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	3-methoxybenzaldehyde
canonical smiles	COC1=CC=CC(=C1)C=O
inchi	InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
inchi key	WMPDAIZRQDCGFH-UHFFFAOYSA-N
molecular formula	C8H8O2
synonyms	3-Methoxybenzaldehyde 591-31-1 M-ANISALDEHYDE m-Methoxybenzaldehyde 3-Anisaldehyde
Compound Description	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. 3-Methoxybenzaldehyde is a natural product found in Syzygium aromaticum with data available.

Computed Properties

Molecular Weight:	136.15 g/mol
XLogP3:	1.8
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	2
Rotatable Bond Count:	2
Exact Mass:	136.052429494 g/mol
Monoisotopic Mass:	136.052429494 g/mol
Topological Polar Surface Area:	26.3 Å²
Heavy Atom Count:	10
Formal Charge:	0
Complexity:	112
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Vanillin

o-Phthalaldehyde

2,6-Diisocyanatotoluene

Styrene oxide

2,4-Diisocyanato-1-methylbenzene

Carvone, (+/-)-

5-Chloro-2-methyl-4-isothiazolin-3-one

Carvone, (-)-

Methylthiouracil

2-Cyclohexen-1-one

Carvone, (+)-

Acetovanillone

2,6-Dichlorobenzonitrile

Cyclohexanone

Piperonal

hazard signal	Warning
hazard classes and categories	Skin Irrit. 2 (100%) Eye Irrit. 2A (100%) STOT SE 3 (90%)
precautionary statement codes	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
hazard statements	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (90%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Product No: AA6783

3-Methoxybenzaldehyde, 98%

Product No: AA6783

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: AA6783

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?