VANILLIN ACETATE (CED0002732)

Record Information

Version

1.0

Creation Date

2016-05-19 02:30:32 UTC

Update Date

2026-08-17 21:45:27 UTC

Accession Number

CHEM007812

Identification

Common Name

VANILLIN ACETATE

Class

Small Molecule

Description

VANILLIN ACETATE belongs to the phenol esters, a class of benzenoids within the organic compounds. This compound has the chemical formula C10H10O4 and an average molecular weight of 194.18 g/mol. In industrial applications, it serves as a nutrient and a flavouring agent. The compound is found in two recorded sources: indoor air, specifically within air, dust and atmospheric transport, and cigar cigarettes, which are categorized as household cleaning and consumer products. The recorded route of exposure for this substance is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(Acetyloxy)-3-methoxybenzaldehyde	ChEBI
4-O-Acetylvanillin	ChEBI
Acetylvanillin	ChEBI
Vanillin acetic acid	Generator
Benzaldehyde, 4-acetoxy-3-methoxy	HMDB
FEMA 3108	HMDB

Chemical Formula

C₁₀H₁₀O₄

Average Molecular Mass

194.184 g/mol

Monoisotopic Mass

194.058 g/mol

CAS Registry Number

881-68-5

IUPAC Name

4-formyl-2-methoxyphenyl acetate

Traditional Name

4-formyl-2-methoxyphenyl acetate

SMILES

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

InChI Identifier

InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3

InChI Key

PZSJOBKRSVRODF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
Anisole
Benzaldehyde
Methoxybenzene
Phenol ether
Benzoyl
Alkyl aryl ether
Aryl-aldehyde
Monocyclic benzene moiety
Carboxylic acid ester
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Organooxygen compound
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

acetate ester (CHEBI:86956 )
monomethoxybenzene (CHEBI:86956 )
benzaldehydes (CHEBI:86956 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.95 g/L	ALOGPS
logP	1.51	ALOGPS
logP	1.14	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	50.24 m³·mol⁻¹	ChemAxon
Polarizability	19.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum	splash10-0udi-4900000000-fc3c3e1357a38b795f2c	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0udi-9700000000-5aed2175866686c2f630	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0udi-5900000000-dafb7d592101c808382c	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0udi-4900000000-fc3c3e1357a38b795f2c	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0udi-9700000000-5aed2175866686c2f630	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0udi-5900000000-dafb7d592101c808382c	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0udl-3900000000-60f878ce7f3a09a98e91	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-1900000000-0d0b646900aa9b0d8703	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-4bf3c443f5a48355fd83	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0159-9000000000-63aff6bc50ed57a99b1e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00kf-9100000000-7513c00499a9c8e2f8e6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0900000000-86bfadecc3cede4e72d4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00kf-9000000000-e83c4629fb203e9967f9	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0900000000-65de2a58594f49c02b05	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-1900000000-bfe086629041d205b046	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-9000000000-0d9acc96fcb7b8889d60	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0900000000-8f1be330105f69577ac3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-1900000000-b0b15ebcf8f024fdabf1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-9200000000-33eb6c9dd6086a093577	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-1900000000-a17c82077a029da71603	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0900000000-1c692893f953fbc7b099	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-9541b621b89f14cbb407	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udj-0900000000-c1f889bce078d736a57c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f79-4900000000-07d9f85b71a1435c2646	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-606a0f7ebf0e3df4e9ec	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f76-1900000000-437deaf38462de01c20f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-6900000000-4c178482394dbe902d65	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-77e168731320ff7263c9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0umr-0900000000-62b2df7b3c7f2a5811d9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udl-9300000000-6fc860e821afa351b8ba	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-2900000000-afa99422619fe24ebe9e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9200000000-97575be43fe2e0cb88f0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9100000000-3c753a87a9432b81d36c	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2563.0	Log mg/kg	[1400:4600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Complement factor D	P32038	Rattus norvegicus	Predicted (SEA)	0.233548
Click to view 3D structure	Broad substrate specificity ATP-binding cassette transporter ABCG2	Q9UNQ0	Humans	Predicted (SEA)	28.1814
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	14.7914
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	74.1125
Click to view 3D structure	Tubulin beta-1 chain	Q9H4B7	Humans	Predicted (SEA)	2.64687
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	94.5868
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	81.9752
Click to view 3D structure	Nuclear factor erythroid 2-related factor 2	Q16236	Humans	Predicted (SEA)	5.2159
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	76.3701
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	49.4343
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	74.2682
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	358.262
Click to view 3D structure	Cytochrome P450 1A1	P04798	Humans	Predicted (SEA)	18.9174
Click to view 3D structure	Nuclear factor NF-kappa-B p105 subunit	P19838	Humans	Predicted (SEA)	1.71268
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	36.1999
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	39.1582
Click to view 3D structure	Tissue factor	P13726	Humans	Predicted (SEA)	16.1926
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	49.5121
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	37.4455
Click to view 3D structure	Amyloid-beta precursor protein	P05067	Humans	Predicted (SEA)	50.2127
Click to view 3D structure	ATP-dependent translocase ABCB1	P08183	Humans	Predicted (SEA)	51.1469
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	12.378
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	39.781
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	72.8669
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	385.899