Showing Compound Vanillin acetate (FDB000839)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:44 UTC

Update date

2019-11-26 02:55:30 UTC

Primary ID

FDB000839

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Vanillin acetate

Description

Vanillin acetate, also known as 4-O-acetylvanillin, 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. Vanillin acetate is a sweet, creamy, and heliotropin tasting compound. Vanillin acetate has been detected, but not quantified in, pulses. This could make vanillin acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Vanillin acetate.

CAS Number

881-68-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 7 of 7 entries

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

Chemical Formula

C10H10O4

IUPAC name

4-formyl-2-methoxyphenyl acetate

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

Isomeric SMILES

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

Average Molecular Weight

194.184

Monoisotopic Molecular Weight

194.057908808

Classification

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 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Fabaceae

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 61.85%; H 5.19%; O 32.96%	DFC
Melting Point	Mp 102-103°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Vanillin acetate, non-derivatized, GC-MS Spectrum	splash10-0udi-4900000000-fc3c3e1357a38b795f2c	Spectrum
GC-MS	Vanillin acetate, non-derivatized, GC-MS Spectrum	splash10-0udi-9700000000-5aed2175866686c2f630	Spectrum
GC-MS	Vanillin acetate, non-derivatized, GC-MS Spectrum	splash10-0udi-5900000000-dafb7d592101c808382c	Spectrum
GC-MS	Vanillin acetate, non-derivatized, GC-MS Spectrum	splash10-0udi-4900000000-fc3c3e1357a38b795f2c	Spectrum
GC-MS	Vanillin acetate, non-derivatized, GC-MS Spectrum	splash10-0udi-9700000000-5aed2175866686c2f630	Spectrum
GC-MS	Vanillin acetate, non-derivatized, GC-MS Spectrum	splash10-0udi-5900000000-dafb7d592101c808382c	Spectrum
Predicted GC-MS	Vanillin acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udl-3900000000-60f878ce7f3a09a98e91	Spectrum
Predicted GC-MS	Vanillin acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Vanillin acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1900000000-0d0b646900aa9b0d8703	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-03di-0900000000-4bf3c443f5a48355fd83	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0159-9000000000-63aff6bc50ed57a99b1e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00kf-9100000000-7513c00499a9c8e2f8e6	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-86bfadecc3cede4e72d4	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00kf-9000000000-e83c4629fb203e9967f9	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-0900000000-65de2a58594f49c02b05	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1900000000-bfe086629041d205b046	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-014i-9000000000-0d9acc96fcb7b8889d60	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-8f1be330105f69577ac3	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1900000000-b0b15ebcf8f024fdabf1	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-9200000000-33eb6c9dd6086a093577	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-1900000000-a17c82077a029da71603	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-1c692893f953fbc7b099	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-9541b621b89f14cbb407	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udj-0900000000-c1f889bce078d736a57c	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f79-4900000000-07d9f85b71a1435c2646	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-606a0f7ebf0e3df4e9ec	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f76-1900000000-437deaf38462de01c20f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-6900000000-4c178482394dbe902d65	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-77e168731320ff7263c9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0umr-0900000000-62b2df7b3c7f2a5811d9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-9300000000-6fc860e821afa351b8ba	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2900000000-afa99422619fe24ebe9e	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9200000000-97575be43fe2e0cb88f0	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55171

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61229

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29663

CRC / DFC (Dictionary of Food Compounds) ID

HCW75-Q:BJR55-U

EAFUS ID

3831

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1035181

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
creamy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
heliotropin	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vanilla	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.