Vanillyl acetate (YMDB01804)

Identification

YMDB ID

YMDB01804

Name

Vanillyl acetate

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

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. Based on a literature review very few articles have been published on Vanillin acetate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

4-(Acetyloxy)-3-methoxybenzaldehyde
4-O-Acetylvanillin
Acetylvanillin
Vanillin acetic acid
Benzaldehyde, 4-acetoxy-3-methoxy
FEMA 3108

CAS number

881-68-5

Weight

Average: 194.184
Monoisotopic: 194.057908808

InChI Key

PZSJOBKRSVRODF-UHFFFAOYSA-N

InChI

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

IUPAC Name

4-formyl-2-methoxyphenyl acetate

Traditional IUPAC Name

4-formyl-2-methoxyphenyl acetate

Chemical Formula

C₁₀H₁₀O₄

SMILES

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

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 )

Physical Properties

State

Not Available

Charge

Melting point

Not Available

Experimental Properties

Property	Value	Reference
Water Solubility	Not Available	PhysProp
LogP	Not Available	PhysProp

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

Not Available

Organoleptic Properties

Not Available

SMPDB Pathways

Not Available

KEGG Pathways

Not Available

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-4900000000-fc3c3e1357a38b795f2c	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-9700000000-5aed2175866686c2f630	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-5900000000-dafb7d592101c808382c	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-4900000000-fc3c3e1357a38b795f2c	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-9700000000-5aed2175866686c2f630	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-5900000000-dafb7d592101c808382c	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-3900000000-60f878ce7f3a09a98e91	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1900000000-0d0b646900aa9b0d8703	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-03di-0900000000-4bf3c443f5a48355fd83	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0159-9000000000-63aff6bc50ed57a99b1e	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00kf-9100000000-7513c00499a9c8e2f8e6	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-86bfadecc3cede4e72d4	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00kf-9000000000-e83c4629fb203e9967f9	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-0900000000-65de2a58594f49c02b05	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1900000000-bfe086629041d205b046	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-014i-9000000000-0d9acc96fcb7b8889d60	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-8f1be330105f69577ac3	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1900000000-b0b15ebcf8f024fdabf1	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-9200000000-33eb6c9dd6086a093577	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-1900000000-a17c82077a029da71603	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-1c692893f953fbc7b099	JSpectraViewer \| MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-9541b621b89f14cbb407	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udj-0900000000-c1f889bce078d736a57c	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f79-4900000000-07d9f85b71a1435c2646	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-606a0f7ebf0e3df4e9ec	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f76-1900000000-437deaf38462de01c20f	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-6900000000-4c178482394dbe902d65	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-77e168731320ff7263c9	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0umr-0900000000-62b2df7b3c7f2a5811d9	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-9300000000-6fc860e821afa351b8ba	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2900000000-afa99422619fe24ebe9e	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9200000000-97575be43fe2e0cb88f0	JSpectraViewer

References

References:

Not Available

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	86956
HMDB ID	HMDB0029663
Pubchem Compound ID	61229
Kegg ID	Not Available
ChemSpider ID	55171
FOODB ID	FDB000839
Wikipedia ID	Not Available
BioCyc ID	Not Available

Structure for #<Compound:0xa7e4c0a8>