Showing Compound 4'-Isopropylacetophenone (FDB008723)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:13 UTC

Update date

2015-07-20 22:25:21 UTC

Primary ID

FDB008723

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4'-Isopropylacetophenone

Description

4'-Isopropylacetophenone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 4'-Isopropylacetophenone is a herbal, spicy, and woody tasting compound. Based on a literature review very few articles have been published on 4'-Isopropylacetophenone.

CAS Number

645-13-6

Structure

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

Synonyms

Show entries

Search:

Synonym	Source
(4-Isopropylphenyl)ethanone	HMDB
1-(4-(1-Methylethyl)phenyl)-ethanone	HMDB
1-(4-(1-Methylethyl)phenyl)ethan-1-one	HMDB
1-(4-(1-Methylethyl)phenyl)ethanone	HMDB
1-(4-Isopropylphenyl)ethanone	HMDB
1-[4-(1-Methylethyl)phenyl]-ethanone	HMDB
1-[4-(1-Methylethyl)phenyl]ethanone, 9ci	HMDB
1-[4-(1-Methylethyl)phenyl]ethanone, 9CI	db_source
1-[4-(Propan-2-yl)phenyl]ethanone	HMDB
1-[4-(propan-2-yl)phenyl]ethanone	biospider

Showing 1 to 10 of 30 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	3.12	ALOGPS
logP	2.78	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	16.22	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	50.65 m³·mol⁻¹	ChemAxon
Polarizability	19.17 Å³	ChemAxon
Number of Rings	1	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

C11H14O

IUPAC name

1-[4-(propan-2-yl)phenyl]ethan-1-one

InChI Identifier

InChI=1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3

InChI Key

PDLCCNYKIIUWHA-UHFFFAOYSA-N

Isomeric SMILES

CC(C)C1=CC=C(C=C1)C(C)=O

Average Molecular Weight

162.2283

Monoisotopic Molecular Weight

162.10446507

Classification

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Monoterpenoid
Monocyclic monoterpenoid
Aromatic monoterpenoid
P-cymene
Phenylpropane
Cumene
Acetophenone
Aryl alkyl ketone
Benzoyl
Benzenoid
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Biological role:

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp0.8 68-72°	DFC
Charge	Not Available
Density	d15 0.98	DFC
Experimental logP	2.98	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 81.44%; H 8.70%; O 9.86%	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
GC-MS	4'-Isopropylacetophenone, non-derivatized, GC-MS Spectrum	splash10-0007-9600000000-4d5212924d216e344ed2	Spectrum
GC-MS	4'-Isopropylacetophenone, non-derivatized, GC-MS Spectrum	splash10-0007-9600000000-4d5212924d216e344ed2	Spectrum
Predicted GC-MS	4'-Isopropylacetophenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-4900000000-371a43094d1b59aca250	Spectrum
Predicted GC-MS	4'-Isopropylacetophenone, 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	splash10-03di-0900000000-6d0ddaa9231ffecf332f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-7feabdb3db5d1abfb8b7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-4900000000-8692ce63c2575167b95e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-6393e57a4daf9e75f06a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-79051021bec17cd5fe5a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014j-2900000000-48189ab8e2508b549882	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-bd5a0b9e0df7744b272c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-439b811c2b54558ef8b1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-3c97d2bc072d34ec7439	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1900000000-bd08b9ec2fbbf4c11c3c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9600000000-bfe1e20c69af74b54d95	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9600000000-7b01b9b7b3f16cca0d0c	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

21105931

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

12578

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32025

CRC / DFC (Dictionary of Food Compounds) ID

DTC82-R:DTC82-R

EAFUS ID

1908

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

rw1033991

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

Show entries

Search:

Flavor	Citations
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.