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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:27 UTC

Update Date

2022-03-07 02:53:23 UTC

HMDB ID

HMDB0032551

Secondary Accession Numbers

HMDB32551

Metabolite Identification

Common Name

Valeraldehyde propyleneglycol acetal

Description

Valeraldehyde propyleneglycol acetal, also known as 1,3-dioxolane, 2-butyl-4-methyl, cis or 1,3-dioxolane, 4-methyl-2-butyl, belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. Based on a literature review very few articles have been published on Valeraldehyde propyleneglycol acetal.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,3-Dioxolane, 2-butyl-4-methyl, cis	HMDB
1,3-Dioxolane, 2-butyl-4-methyl, trans	HMDB
1,3-Dioxolane, 4-methyl-2-butyl	HMDB
2-Butyl-4-methyl-1,3-dioxolane	HMDB
5-Chlorocholestane	HMDB
Pentanal propyleneglycol acetal	HMDB

Chemical Formula

C₈H₁₆O₂

Average Molecular Weight

144.2114

Monoisotopic Molecular Weight

144.115029756

IUPAC Name

2-butyl-4-methyl-1,3-dioxolane

Traditional Name

2-butyl-4-methyl-1,3-dioxolane

CAS Registry Number

74094-60-3

SMILES

CCCCC1OCC(C)O1

InChI Identifier

InChI=1S/C8H16O2/c1-3-4-5-8-9-6-7(2)10-8/h7-8H,3-6H2,1-2H3

InChI Key

WTZJUXYVLRJTMQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxolanes

Sub Class

1,3-dioxolanes

Direct Parent

1,3-dioxolanes

Alternative Parents

Substituents

Meta-dioxolane
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0032551)
Cytoplasm (HMDB: HMDB0032551)

Source

Endogenous

Endogenous (HMDB: HMDB0032551)

Exogenous

Food

Food (HMDB: HMDB0032551)

Exogenous (HMDB: HMDB0032551)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	176.00 to 177.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1571 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.147 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.52 g/L	ALOGPS
logP	1.79	ALOGPS
logP	2.19	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	3	ChemAxon
Refractivity	39.83 m³·mol⁻¹	ChemAxon
Polarizability	17.27 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	132.377	31661259
DarkChem	[M-H]-	128.4	31661259
DeepCCS	[M+H]+	139.696	30932474
DeepCCS	[M-H]-	137.468	30932474
DeepCCS	[M-2H]-	173.633	30932474
DeepCCS	[M+Na]+	148.61	30932474
AllCCS	[M+H]+	133.2	32859911
AllCCS	[M+H-H2O]+	128.7	32859911
AllCCS	[M+NH4]+	137.3	32859911
AllCCS	[M+Na]+	138.5	32859911
AllCCS	[M-H]-	135.6	32859911
AllCCS	[M+Na-2H]-	137.5	32859911
AllCCS	[M+HCOO]-	139.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Valeraldehyde propyleneglycol acetal	CCCCC1OCC(C)O1	1175.4	Standard polar	33892256
Valeraldehyde propyleneglycol acetal	CCCCC1OCC(C)O1	977.6	Standard non polar	33892256
Valeraldehyde propyleneglycol acetal	CCCCC1OCC(C)O1	987.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Valeraldehyde propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0553-9200000000-3a01449744cb15fc1b42	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeraldehyde propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valeraldehyde propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 10V, Positive-QTOF	splash10-0002-2900000000-81e9e01145ebc19f2fb6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 20V, Positive-QTOF	splash10-0005-9800000000-c81bc4a7f2fc68ca9579	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 40V, Positive-QTOF	splash10-0abc-9000000000-6bdff9ba19a32adeee97	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 10V, Negative-QTOF	splash10-0006-0900000000-cfc35e5af8c0e8971ab7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 20V, Negative-QTOF	splash10-0006-9700000000-bd46d241831261096c7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 40V, Negative-QTOF	splash10-07vr-9100000000-204156043a2b76f38429	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 10V, Negative-QTOF	splash10-0006-3900000000-9fb1b0705b93e8e38a98	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 20V, Negative-QTOF	splash10-052f-9300000000-9a75eaf129346ec05b1b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 40V, Negative-QTOF	splash10-052f-9000000000-35e00947a37b29807ef2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 10V, Positive-QTOF	splash10-0a4j-9300000000-a6bd8a016d2e6c27a4ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 20V, Positive-QTOF	splash10-05tf-9000000000-903f66ba2ab46c7b9169	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valeraldehyde propyleneglycol acetal 40V, Positive-QTOF	splash10-0006-9000000000-3553772f02fd8a883f4a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB010441

KNApSAcK ID

Not Available

Chemspider ID

137615

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156273

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1523091

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Valeraldehyde propyleneglycol acetal (HMDB0032551)

MOL for HMDB0032551 (Valeraldehyde propyleneglycol acetal)

3D MOL for HMDB0032551 (Valeraldehyde propyleneglycol acetal)

3D SDF for HMDB0032551 (Valeraldehyde propyleneglycol acetal)

3D-SDF for HMDB0032551 (Valeraldehyde propyleneglycol acetal)

PDB for HMDB0032551 (Valeraldehyde propyleneglycol acetal)

3D PDB for HMDB0032551 (Valeraldehyde propyleneglycol acetal)

SMILES for HMDB0032551 (Valeraldehyde propyleneglycol acetal)

INCHI for HMDB0032551 (Valeraldehyde propyleneglycol acetal)

Structure for HMDB0032551 (Valeraldehyde propyleneglycol acetal)

3D Structure for HMDB0032551 (Valeraldehyde propyleneglycol acetal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra