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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 15:11:05 UTC

Update Date

2021-09-23 15:11:05 UTC

HMDB ID

HMDB0302164

Secondary Accession Numbers

None

Metabolite Identification

Common 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.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

COMPND    HMDB0302164
HETATM    1  C1  UNL     1       3.199  -1.413  -0.992  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.826  -0.899  -0.844  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.398  -0.587   0.403  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.098  -0.105   0.507  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.722  -0.964   1.201  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.591  -1.633   0.402  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.563  -0.883  -0.415  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.015   1.272   1.033  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.421   1.722   1.126  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.698   2.276   0.105  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.302  -1.845  -2.025  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.497  -2.207  -0.308  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.984  -0.600  -0.965  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.701  -0.017  -1.513  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.115  -1.669  -1.249  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.245  -0.116  -0.549  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.960  -2.330  -0.237  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.168  -2.328   1.089  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.163  -1.662  -0.984  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.321  -0.371   0.222  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.178  -0.154  -1.122  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.428   1.397   2.058  1.00  0.00           H  
HETATM   23  H13 UNL     1      -1.912   1.850   0.142  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.042   0.991   1.697  1.00  0.00           H  
HETATM   25  H15 UNL     1      -1.491   2.733   1.618  1.00  0.00           H  
HETATM   26  H16 UNL     1       1.708   1.977  -0.171  1.00  0.00           H  
HETATM   27  H17 UNL     1       0.077   2.294  -0.826  1.00  0.00           H  
HETATM   28  H18 UNL     1       0.730   3.268   0.597  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4
CONECT    4    5    8   16
CONECT    5    6
CONECT    6    7   17   18
CONECT    7   19   20   21
CONECT    8    9   10   22
CONECT    9   23   24   25
CONECT   10   26   27   28
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₈O₂

Average Molecular Weight

146.2273

Monoisotopic Molecular Weight

146.13067982

IUPAC Name

1,1-diethoxy-2-methylpropane

Traditional Name

1,1-diethoxy-2-methylpropane

CAS Registry Number

Not Available

SMILES

CCOC(OCC)C(C)C

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

Chemical Taxonomy

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

Not Available

Exogenous (HMDB: HMDB0302164)

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	135.503	32859911
AllCCS	[M+H-H2O]+	131.565	32859911
AllCCS	[M+Na]+	140.228	32859911
AllCCS	[M+NH4]+	139.171	32859911
AllCCS	[M-H]-	136.017	32859911
AllCCS	[M+Na-2H]-	138.666	32859911
AllCCS	[M+HCOO]-	141.627	32859911
DeepCCS	[M+H]+	136.404	30932474
DeepCCS	[M-H]-	133.798	30932474
DeepCCS	[M-2H]-	170.354	30932474
DeepCCS	[M+Na]+	145.531	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	splash10-0umj-9200000000-9cf524b2a3cf1ca354dd	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 10V, Positive-QTOF	splash10-0002-1900000000-ba800b69cf4860104f8b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 20V, Positive-QTOF	splash10-0f6t-6900000000-6e7a72de4d9482528ad3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 40V, Positive-QTOF	splash10-052f-9000000000-03e2d828cecd2364a410	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 10V, Negative-QTOF	splash10-0002-0900000000-419218051da370180de8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 20V, Negative-QTOF	splash10-0002-5900000000-3d72d375f3da7233ee49	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 40V, Negative-QTOF	splash10-00dr-9100000000-cd3c884b3fb3c6784ac0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 10V, Positive-QTOF	splash10-0pb9-9300000000-03a940a7c19d07dc0414	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 20V, Positive-QTOF	splash10-0pb9-9400000000-366bb70b8efbaf25d7b5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 40V, Positive-QTOF	splash10-0006-9000000000-43c44c8321e5c8bb910d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 10V, Negative-QTOF	splash10-00kk-9700000000-fe08d922c3ffac773d33	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 20V, Negative-QTOF	splash10-0007-9000000000-8dfc28bd2474f9485ebe	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxy-2-methylpropane 40V, Negative-QTOF	splash10-0006-9000000000-48720b572e86205bc5e0	2021-10-21	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003270

KNApSAcK ID

Not Available

Chemspider ID

453067

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 1,1-Diethoxy-2-methylpropane (HMDB0302164)

MOL for HMDB0302164 (1,1-Diethoxy-2-methylpropane)

3D MOL for HMDB0302164 (1,1-Diethoxy-2-methylpropane)

3D SDF for HMDB0302164 (1,1-Diethoxy-2-methylpropane)

3D-SDF for HMDB0302164 (1,1-Diethoxy-2-methylpropane)

PDB for HMDB0302164 (1,1-Diethoxy-2-methylpropane)

3D PDB for HMDB0302164 (1,1-Diethoxy-2-methylpropane)

SMILES for HMDB0302164 (1,1-Diethoxy-2-methylpropane)

INCHI for HMDB0302164 (1,1-Diethoxy-2-methylpropane)

Structure for HMDB0302164 (1,1-Diethoxy-2-methylpropane)

3D Structure for HMDB0302164 (1,1-Diethoxy-2-methylpropane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra