Showing Compound 2-Hexyl-1,3-dioxolane-4-methanol (FDB019298)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:16 UTC

Update date

2017-04-03 04:52:40 UTC

Primary ID

FDB019298

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Hexyl-1,3-dioxolane-4-methanol

Description

2-Hexyl-1,3-dioxolane-4-methanol 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. 2-Hexyl-1,3-dioxolane-4-methanol is a sweet, earthy, and fungal tasting compound. Based on a literature review a small amount of articles have been published on 2-Hexyl-1,3-dioxolane-4-methanol.

CAS Number

56-40-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
1,3-Dioxolane-4-methanol, 2-hexyl-	biospider
FEMA 2542	HMDB
Heptanal 1,2-glyceryl acetal	HMDB
Heptanal glyceryl acetal	HMDB
Heptanal glyceryl acetal (1,2 acetal)	HMDB
Heptanal Glyceryl Acetal (1,2 Acetal)	biospider
Heptanal, 1,2-glyceryl acetal	HMDB
Heptanal, cyclic (hydroxymethyl)ethylene acetal	HMDB

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	6.66 g/L	ALOGPS
logP	1.48	ALOGPS
logP	2.03	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	14.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	50.57 m³·mol⁻¹	ChemAxon
Polarizability	22.37 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

C10H20O3

IUPAC name

(2-hexyl-1,3-dioxolan-4-yl)methanol

InChI Identifier

InChI=1S/C10H20O3/c1-2-3-4-5-6-10-12-8-9(7-11)13-10/h9-11H,2-8H2,1H3

InChI Key

TYRXGKKCQUIWGI-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCC1OCC(CO)O1

Average Molecular Weight

188.264

Monoisotopic Molecular Weight

188.141244506

Classification

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
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp0.5 102-114°	DFC
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	C 63.80%; H 10.71%; O 25.49%	DFC
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
Predicted GC-MS	2-Hexyl-1,3-dioxolane-4-methanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udi-9800000000-b6837f95cdf079bb4324	Spectrum
Predicted GC-MS	2-Hexyl-1,3-dioxolane-4-methanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fj1-9820000000-f4877a6334fb603195e3	Spectrum
Predicted GC-MS	2-Hexyl-1,3-dioxolane-4-methanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Hexyl-1,3-dioxolane-4-methanol, 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	splash10-000i-2900000000-86b3af97faeb6d237792	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05g0-9700000000-ca7a8b135aba83d33d23	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-ba205085f8a3d2d39e0d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-ce635ad8fa72d9ea6f85	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9800000000-3e91b0694d0ee47db672	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-bb6652ba81ec00194811	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-dea049be6b4de47a270a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-4900000000-1809308ff179c44898c2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0btc-9400000000-ee85ebe6f7675d641d9d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9800000000-3dc464b25bbff27a4d1d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-9c58b67ed6b311a071ef	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052g-9000000000-4e267c5c5b8907cd197c	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

14814

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

15571

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39669

CRC / DFC (Dictionary of Food Compounds) ID

LWO11-I:LWO11-I

EAFUS ID

Not Available

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

rw1438011

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

Show entries

Search:

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

Show entries

Search:

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