Showing Compound 3-Propylidene-1(3H)-isobenzofuranone (FDB008528)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:07 UTC

Update date

2015-07-20 22:23:08 UTC

Primary ID

FDB008528

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Propylidene-1(3H)-isobenzofuranone

Description

3-Propylidene-1(3H)-isobenzofuranone belongs to the class of organic compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position. 3-Propylidene-1(3H)-isobenzofuranone is a celery, fenugreek, and maple tasting compound. Based on a literature review very few articles have been published on 3-Propylidene-1(3H)-isobenzofuranone.

CAS Number

17369-59-4

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
(3E)-3-Propylidene-2-benzofuran-1(3H)-one	HMDB
(3E)-3-propylidene-2-benzofuran-1(3H)-one	biospider
1(3H)-Isobenzofuranone, 3-propylidene-	biospider
3-Propylidene-phthalide	HMDB
3-Propylidenephthalide	HMDB
FEMA 2952	HMDB
Isopropylidenephthalide	HMDB
Phthalide, 3-propylidene (6ci,8ci)	HMDB
Phthalide, 3-propylidene (6CI,8CI)	biospider
Phthalide, 3-propylidene-	biospider

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	2.96	ALOGPS
logP	2.58	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	-7.1	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	51.68 m³·mol⁻¹	ChemAxon
Polarizability	18.66 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

C11H10O2

IUPAC name

(3E)-3-propylidene-1,3-dihydro-2-benzofuran-1-one

InChI Identifier

InChI=1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3/b10-5+

InChI Key

NGSZDVVHIGAMOJ-BJMVGYQFSA-N

Isomeric SMILES

CC\C=C1\OC(=O)C2=CC=CC=C12

Average Molecular Weight

174.1959

Monoisotopic Molecular Weight

174.068079564

Classification

Description

Belongs to the class of organic compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isocoumarans

Sub Class

Isobenzofuranones

Direct Parent

Isobenzofuranones

Alternative Parents

Substituents

Isobenzofuranone
Benzenoid
Enol ester
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp4 146-149°	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 75.84%; H 5.79%; O 18.37%	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-Propylidene-1(3H)-isobenzofuranone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-4900000000-ec595f269a961ed15c87	Spectrum
Predicted GC-MS	3-Propylidene-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	splash10-004i-1900000000-10092db99b1592c7f756	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-2900000000-e712881e6afd04de3d99	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-ea8215f232dc02f09fca	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-39fe5cf99c9b15ec9b79	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-0900000000-af1c04d1616e7a342da3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-2900000000-cc7f939be1024eda5bb2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-ce9303d773b183bf4ac8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-fa96453adfd8f317590b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-6900000000-71346f33a383af59df65	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-9ecebaf6708c76939328	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dj-0900000000-7181869b2ee96db98c66	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-4900000000-5c28fb4bd94eceb0c88f	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4865111

ChEMBL ID

CHEMBL1373893

KEGG Compound ID

Not Available

Pubchem Compound ID

6259976

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31845

CRC / DFC (Dictionary of Food Compounds) ID

DMZ91-H:DMZ91-H

EAFUS ID

3223

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

rw1016911

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

No data available in table

Showing 0 to 0 of 0 entries

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
celery	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fenugreek	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
maple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.