Showing Compound [2,2-bis(2-methylpropoxy)ethyl]benzene (FDB016840)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:41 UTC

Update date

2015-07-20 23:33:15 UTC

Primary ID

FDB016840

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

[2,2-bis(2-methylpropoxy)ethyl]benzene

Description

[2,2-Bis(2-methylpropoxy)ethyl]benzene belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. [2,2-Bis(2-methylpropoxy)ethyl]benzene is a sweet, almond, and cortex tasting compound. Based on a literature review very few articles have been published on [2,2-Bis(2-methylpropoxy)ethyl]benzene.

CAS Number

68345-22-2

Structure

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

Synonyms

Synonym	Source
(2,2-Bis(2-methylpropoxy)ethyl)-benzene	HMDB
(2,2-Bis(2-methylpropoxy)ethyl)benzene	HMDB
1,1-Diisobutoxy-2-phenylethane	HMDB
FEMA 3384	HMDB
Phenylacetaldehyde diisobutyl acetal	HMDB
Phenylacetaldehyde, diisobutyl acetal	HMDB
[2,2-Bis(2-methylpropoxy)ethyl]benzene, 9ci	HMDB
[2,2-Bis(2-methylpropoxy)ethyl]benzene, 9CI	db_source
Benzene, (2,2-bis(2-methylpropoxy)ethyl)-	biospider
Phenylacetaldehyde dIIsobutyl acetal	biospider
Phenylacetaldehyde, dIIsobutyl acetal	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.0025 g/L	ALOGPS
logP	4.22	ALOGPS
logP	4.68	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	75.76 m³·mol⁻¹	ChemAxon
Polarizability	30.39 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

C16H26O2

IUPAC name

[2,2-bis(2-methylpropoxy)ethyl]benzene

InChI Identifier

InChI=1S/C16H26O2/c1-13(2)11-17-16(18-12-14(3)4)10-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3

InChI Key

IORFKGJOBOCHPX-UHFFFAOYSA-N

Isomeric SMILES

CC(C)COC(CC1=CC=CC=C1)OCC(C)C

Average Molecular Weight

250.3764

Monoisotopic Molecular Weight

250.193280076

Classification

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 76.75%; H 10.47%; O 12.78%	DFC
Melting Point	Not Available
Boiling Point	Bp 240°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	[2,2-bis(2-methylpropoxy)ethyl]benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9200000000-11b2408fce8d99a55fe5	Spectrum
Predicted GC-MS	[2,2-bis(2-methylpropoxy)ethyl]benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	[2,2-bis(2-methylpropoxy)ethyl]benzene, 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	splash10-0zfr-9160000000-6c48a0323c29b88be257	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9100000000-f2d7312f534e836fe85a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-52f25aa1659b592d0579	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-2290000000-3f119948f012b004c35e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05dm-5920000000-5700a0a9efb9ffa65ecd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0103-9500000000-c3b280600dac4713aaef	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-2690000000-2bba804f61eb20cceddc	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9310000000-255450778d05eb217fe3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9400000000-bb4140f2a764e83931e8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002b-2960000000-39b496e9964d1153beac	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9820000000-a7e62125c0200672bcfc	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-1c9242caa4dc929321fb	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

64617

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

71544

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37712

CRC / DFC (Dictionary of Food Compounds) ID

HFG98-S:KTL98-S

EAFUS ID

2988

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

rw1004491

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
almond	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cortex	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.