ContaminantDB: DIHYDROCOUMARIN

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:01:00 UTC

Update Date

2016-11-09 01:09:31 UTC

Accession Number

CHEM005349

Identification

Common Name

DIHYDROCOUMARIN

Class

Small Molecule

Description

A chromanone that is the 3,4-dihydro derivative of coumarin.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Benzodihydropyrone	ChEBI
2-Hydroxydihydrocinnamic acid lactone	ChEBI
3,4-Dihydro-2H-chromen-2-one	ChEBI
Benzodihydropyrone	ChEBI
Dihydrocoumarin	ChEBI
Hydrocoumarin	ChEBI
Melilotic acid lactone	ChEBI
Melilotic lactone	ChEBI
Melilotin	ChEBI
Melilotol	ChEBI
O-Hydroxydihydrocinnamic acid lactone	ChEBI
O-Hydroxyhydrocinnamic acid delta-lactone	ChEBI
3,4-Dihydrocoumarin	Kegg
2-Hydroxydihydrocinnamate lactone	Generator
Melilotate lactone	Generator
O-Hydroxydihydrocinnamate lactone	Generator
O-Hydroxyhydrocinnamate delta-lactone	Generator
O-Hydroxyhydrocinnamate δ-lactone	Generator
O-Hydroxyhydrocinnamic acid δ-lactone	Generator
2-Hydroxyhydrocinnamic lactone	HMDB
3,4-dihydro-1-Benzopyran-2-one	HMDB
3,4-dihydro-Coumarin	HMDB
3,4-Dihydroxycoumarin	HMDB
dihydro-Benzopyranone	HMDB
FEMA 2381	HMDB
Hydrocinnamic acid, O-hydroxy-, delta-lactone	HMDB
Hydrocoumarin, 8ci	HMDB
Melilotin (coumarin)	HMDB
Melilotin??	HMDB
O-Hydroxyhydrocinnamic acid lactone	HMDB

Chemical Formula

C₉H₈O₂

Average Molecular Mass

148.159 g/mol

Monoisotopic Mass

148.052 g/mol

CAS Registry Number

119-84-6

IUPAC Name

3,4-dihydro-2H-1-benzopyran-2-one

Traditional Name

dihydrocoumarin

SMILES

O=C1CCC2=CC=CC=C2O1

InChI Identifier

InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2

InChI Key

VMUXSMXIQBNMGZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 3,4-dihydrocoumarins. These are 3,4-dihydrogenated coumarins. Coumarin is a bicyclic compound that are 1-benzopyran carrying an oxo group at the 2-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

3,4-dihydrocoumarins

Sub Class

Not Available

Direct Parent

3,4-dihydrocoumarins

Alternative Parents

Substituents

3,4-dihydrocoumarin
Chromane
Benzopyran
1-benzopyran
Benzenoid
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

chromanone (CHEBI:16151 )
an aromatic compound (DIHYDROCOUMARIN )

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	2.25 g/L	ALOGPS
logP	1.66	ALOGPS
logP	1.89	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	40.46 m³·mol⁻¹	ChemAxon
Polarizability	15.09 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ffw-9500000000-19f4cacfc3593f445e42	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0910000000-3a0260eb973faa6f27df	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-02du-2900000000-0780738b649dc11f75a4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ffw-9500000000-19f4cacfc3593f445e42	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0910000000-3a0260eb973faa6f27df	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-02du-2900000000-0780738b649dc11f75a4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fka-2900000000-071c9c2781c319fe04bf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0002-0900000000-4aa1a496f0327462d05e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4i-0900000000-bacf3cdab2c00f9d3a52	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4i-0900000000-c86ad9f3b77d06e78084	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-1a9803adbe959ab8c397	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-0900000000-c86ad9f3b77d06e78084	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-4aa1a496f0327462d05e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-014i-0900000000-e00f4063d413008ffe40	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-bacf3cdab2c00f9d3a52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-1a2460bc4ea458349c97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-0900000000-9cfc6b98409c1ab92b17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-8900000000-4d6bcd5ccd07a0beeb52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-f2275d03bd7d08c74531	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6t-0900000000-bcc997cb9c43e840687c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-9600000000-5eebf3f0198d365245af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-c273ad6f431d1239485b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0592-1900000000-c7524399be04f94a7e32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-9400000000-364ed3e27ac756fed7b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-a4c75ebd26f0ac23a7eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-1900000000-107b906f2798b3915190	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00vl-6900000000-6809bdcaa3f757b499af	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-006w-8900000000-1c291ea2d1c34d7a5a68	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum