ContaminantDB: 4-Methylumbelliferyl acetate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 23:36:48 UTC

Update Date

2016-11-09 01:18:25 UTC

Accession Number

CHEM027268

Identification

Common Name

4-Methylumbelliferyl acetate

Class

Small Molecule

Description

An acetate ester consiting of umbelliferone carrying a 7-O-acetyl group.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Methyl-7-acetyloxy coumarin	ChEBI
7-(Acetyloxy)-4-methyl-2-benzopyrone	ChEBI
7-(Acetyloxy)-4-methyl-2H-1-benzopyran-2-one	ChEBI
7-Acetoxy-4-methylchromen-2-one	ChEBI
7-Acetoxy-4-methylcoumarin	ChEBI
beta-Methylumbelliferyl acetate	ChEBI
b-Methylumbelliferyl acetate	Generator
b-Methylumbelliferyl acetic acid	Generator
beta-Methylumbelliferyl acetic acid	Generator
Β-methylumbelliferyl acetate	Generator
Β-methylumbelliferyl acetic acid	Generator
4-Methylumbelliferyl acetic acid	Generator
7-Acetoxy-4-methyl-2H-1-benzopyran-2-one	HMDB
4-MUA	MeSH, HMDB
7AMC	MeSH, HMDB

Chemical Formula

C₁₂H₁₀O₄

Average Molecular Mass

218.205 g/mol

Monoisotopic Mass

218.058 g/mol

CAS Registry Number

2747-05-9

IUPAC Name

4-methyl-2-oxo-2H-chromen-7-yl acetate

Traditional Name

4-methylumbelliferyl acetate

SMILES

CC(=O)OC1=CC=C2C(C)=CC(=O)OC2=C1

InChI Identifier

InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3

InChI Key

HXVZGASCDAGAPS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

acetate ester (CHEBI:17763 )
a small molecule (CPD-181 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.24 g/L	ALOGPS
logP	2.03	ALOGPS
logP	1.69	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	56.96 m³·mol⁻¹	ChemAxon
Polarizability	21.95 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	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	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004j-2900000000-f75610fc78ca3d32dd79	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004j-2900000000-f75610fc78ca3d32dd79	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-2900000000-4267e1e77eb9d9dcbee8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - DI-ESI-qTof , Positive	splash10-004i-0900000000-753934ab52d089698ed4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004i-0900000000-36712d71fef251629738	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-016u-0960000000-4f0ef3fdd40ff1b4d6ed	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0203-9800000000-4157ef07ace27bea9130	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-002f-0900000000-7ce28a29d8110d31b9fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0490000000-26407206c57311443416	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00or-0950000000-aa0ca5cf360ec4cf3aa3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004r-1900000000-29deb7d0d2b2e4012b56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-0590000000-19694b83396690d43652	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00or-0940000000-7d7feb1c46dccfdc2c4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-2900000000-f24d69be162c5bd74aff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-016r-0490000000-73adff2b07b86e966789	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-9f3d78c965db15d8fd1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053s-0900000000-fcda56fb2233f5aa43d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-0890000000-07e7736ea722c16a94e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00or-0980000000-d47bc866c3368df46eb5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001j-0900000000-6b6417c3afe21d20c5a0	Spectrum