Showing Compound Valeraldehyde dibutyl acetal (FDB010440)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:07 UTC

Update date

2018-05-28 23:28:02 UTC

Primary ID

FDB010440

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Valeraldehyde dibutyl acetal

Description

Valeraldehyde dibutyl acetal 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. Valeraldehyde dibutyl acetal is a sweet and nutty tasting compound. Based on a literature review very few articles have been published on Valeraldehyde dibutyl acetal.

CAS Number

13112-65-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.0094 g/L	ALOGPS
logP	4.2	ALOGPS
logP	4.59	ChemAxon
logS	-4.4	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	11	ChemAxon
Refractivity	65.13 m³·mol⁻¹	ChemAxon
Polarizability	28.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C13H28O2

IUPAC name

1,1-dibutoxypentane

InChI Identifier

InChI=1S/C13H28O2/c1-4-7-10-13(14-11-8-5-2)15-12-9-6-3/h13H,4-12H2,1-3H3

InChI Key

LDJYPEMHNQONGS-UHFFFAOYSA-N

Isomeric SMILES

CCCCOC(CCCC)OCCCC

Average Molecular Weight

216.3602

Monoisotopic Molecular Weight

216.20893014

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

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
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	Valeraldehyde dibutyl acetal, non-derivatized, GC-MS Spectrum	splash10-0a4l-9200000000-ff04dd88736c97af0a14	Spectrum
GC-MS	Valeraldehyde dibutyl acetal, non-derivatized, GC-MS Spectrum	splash10-0a4l-9200000000-ff04dd88736c97af0a14	Spectrum
Predicted GC-MS	Valeraldehyde dibutyl acetal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-6900000000-e7205f7d3cd070bb1a1e	Spectrum
Predicted GC-MS	Valeraldehyde dibutyl acetal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Valeraldehyde dibutyl acetal, 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	splash10-014i-2190000000-20bb7a8e767b65de2e57	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-054o-9310000000-ec0009159e5342627e6b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9100000000-46bd5e98d2216f8a7f63	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1390000000-867a4b35f84ca3c86740	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-7920000000-e1855d0262aabdf0e53c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kg9-9500000000-67cc4472b82af36ef24b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ku-9410000000-421e92a38fe376ea1801	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05g0-9200000000-ed0304ba721da26fd976	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0avl-9200000000-bc76ce1046e725f57d53	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-3490000000-e6d800a95c4ebe8c3386	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ku-9830000000-85c6a9f4f1fb5c1b918b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udr-5900000000-49512db09f22fd18cd82	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

13621494

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

22011445

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32550

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

3818

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

rw1594031

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

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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

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

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference