Showing Compound 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone (FDB008726)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:13 UTC

Update date

2020-02-24 19:10:56 UTC

Primary ID

FDB008726

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone

Description

3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone is found, on average, in the highest concentration within wild celeries (Apium graveolens). 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone has also been detected, but not quantified in, celery stalks (Apium graveolens var. dulce) and green vegetables. This could make 3-(2-methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone.

CAS Number

66983-88-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
3-(2-Methylpropylidene)-3a,4-dihydro-1(3H)-isobenzofuranone	Generator
3-(2-Methylpropylidene)-3α,4-dihydro-1(3H)-isobenzofuranone	Generator
3-Isobutylidene-3a,4-dihydrophthalide	HMDB
6-(1-Hydroxy-3-methyl-1-butenyl)-1,3-cyclohexadiene-1-carboxylic acid g-lactone	HMDB

Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	3.5	ALOGPS
logP	2.54	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	13.49	ChemAxon
pKa (Strongest Basic)	-7	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	1	ChemAxon
Refractivity	58.33 m³·mol⁻¹	ChemAxon
Polarizability	20.95 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H14O2

IUPAC name

(3E)-3-(2-methylpropylidene)-1,3,3a,4-tetrahydro-2-benzofuran-1-one

InChI Identifier

InChI=1S/C12H14O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-4,6-9H,5H2,1-2H3/b11-7+

InChI Key

IVZVUDRUEPCTTL-YRNVUSSQSA-N

Isomeric SMILES

CC(C)\C=C1\OC(=O)C2=CC=CCC12

Average Molecular Weight

190.2384

Monoisotopic Molecular Weight

190.099379692

Classification

Description

Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isobenzofurans

Sub Class

Not Available

Direct Parent

Isobenzofurans

Alternative Parents

Substituents

Isobenzofuran
Enol ester
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Plant

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp10 164°	DFC
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 75.76%; H 7.42%; O 16.82%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a6u-5900000000-02bb34c6da1d0259410e	Spectrum
Predicted GC-MS	3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-2900000000-e26ddaf333bf26067aa7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-5900000000-6d599dd2b724c9301f88	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zi0-9100000000-52c2a9e060e09e805261	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-b8537fa522784f6c3514	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000j-0900000000-a018d680b3be109de5bd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004m-5900000000-fb222880841a820fed16	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-b9a9ef3f24d5047ac5ec	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-8900000000-add26aec26fbf130c746	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-9100000000-89d0435e20f2024905f5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-f778b0a41733b7c667b1	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1900000000-5a4ef39d4aba957c8a3c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9600000000-db3ec1513ab8bb37aace	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32027

CRC / DFC (Dictionary of Food Compounds) ID

DTD60-O:DTD57-S

EAFUS ID

Not Available

Dr. Duke ID

3-ISOBUTYLIDENE-3-A,4-DIHYDROPHTHALIDE|3-ISOBUTLIDENE-3-(A)-4-DIHYDROPHTHALIDE|ISOBUTYLIDENE-3-A,4-DIHYDROPHTHALIDE

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

Not Available

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

Show entries

Search:

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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone (FDB008726)

Structure for FDB008726 (3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone)