Showing Compound 1,1-Diethoxy-2-methylpropane (FDB003270)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:44 UTC

Update date

2025-11-18 22:49:36 UTC

Primary ID

FDB003270

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,1-Diethoxy-2-methylpropane

Description

1,1-diethoxy-2-methylpropane is a member of the class of compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. 1,1-diethoxy-2-methylpropane is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1,1-diethoxy-2-methylpropane can be found in a number of food items such as green bell pepper, red bell pepper, pepper (c. annuum), and orange bell pepper, which makes 1,1-diethoxy-2-methylpropane a potential biomarker for the consumption of these food products.

CAS Number

1741-41-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1,1-Diethoxy-2-methylpropane, 9CI	db_source
1,1-Diethoxyisobutane	biospider
2-Methylpropanal diethyl acetal	biospider
Isobutanal diethyl acetal	biospider
Isobutylaldehyde diethyl acetal	biospider
Isobutyraldehyde, diethyl acetal	biospider
Propane, 1,1-diethoxy-2-methyl-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	4.67 g/L	ALOGPS
logP	1.85	ALOGPS
logP	2.25	ChemAxon
logS	-1.5	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	5	ChemAxon
Refractivity	42.09 m³·mol⁻¹	ChemAxon
Polarizability	17.9 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H18O2

IUPAC name

1,1-diethoxy-2-methylpropane

InChI Identifier

InChI=1S/C8H18O2/c1-5-9-8(7(3)4)10-6-2/h7-8H,5-6H2,1-4H3

InChI Key

KZDFOVZPOBSHDH-UHFFFAOYSA-N

Isomeric SMILES

CCOC(OCC)C(C)C

Average Molecular Weight

146.2273

Monoisotopic Molecular Weight

146.13067982

Classification

Description

Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Acetals

Alternative Parents

Hydrocarbon derivatives

Substituents

Acetal
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 65.71%; H 12.41%; O 21.88%	DFC
Melting Point	Not Available
Boiling Point	Bp 134-136°	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
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0umj-9200000000-9cf524b2a3cf1ca354dd	2015-03-01	View Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1900000000-ba800b69cf4860104f8b	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6t-6900000000-6e7a72de4d9482528ad3	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-03e2d828cecd2364a410	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-419218051da370180de8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-5900000000-3d72d375f3da7233ee49	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dr-9100000000-cd3c884b3fb3c6784ac0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pb9-9300000000-03a940a7c19d07dc0414	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pb9-9400000000-366bb70b8efbaf25d7b5	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-43c44c8321e5c8bb910d	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kk-9700000000-fe08d922c3ffac773d33	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0007-9000000000-8dfc28bd2474f9485ebe	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-48720b572e86205bc5e0	2021-10-21	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 22.53 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

453067

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

519415

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

CVJ44-T:CVJ41-Q

EAFUS ID

Not Available

Dr. Duke ID

1,1-DIETHOXY-2-METHYLPROPANE

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

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

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 1,1-Diethoxy-2-methylpropane (FDB003270)

Structure for FDB003270 (1,1-Diethoxy-2-methylpropane)