Showing Compound (±)-3,7-Dimethyl-3-octanol (FDB014361)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:13 UTC

Update date

2018-05-28 19:21:25 UTC

Primary ID

FDB014361

Secondary Accession Numbers

FDB013906

Chemical Information

FooDB Name

(±)-3,7-Dimethyl-3-octanol

Description

3,7-Dimethyl-3-octanol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Based on a literature review very few articles have been published on 3,7-Dimethyl-3-octanol.

CAS Number

78-69-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2,6-Dimethyl-6-octanol	HMDB, MeSH
FEMA 3060	HMDB
Tetrahydrolinalool	HMDB
3,7-Dimethyloctan-3-ol	MeSH, HMDB
3,7-Dimethyl-3-octanol	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	3.85	ALOGPS
logP	3.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	19.09	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	49.47 m³·mol⁻¹	ChemAxon
Polarizability	20.71 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

C10H22O

IUPAC name

3,7-dimethyloctan-3-ol

InChI Identifier

InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3

InChI Key

DLHQZZUEERVIGQ-UHFFFAOYSA-N

Isomeric SMILES

CCC(C)(O)CCCC(C)C

Average Molecular Weight

158.2811

Monoisotopic Molecular Weight

158.167065326

Classification

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Tertiary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tertiary alcohol (CHEBI:84242 )
alkyl alcohol (CHEBI:84242 )
fatty alcohol (CHEBI:84242 )

Ontology

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 75.88%; H 14.01%; O 10.11%	DFC
Melting Point	31.5 oC
Boiling Point	Bp715 185-186°	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)	splash10-00di-9000000000-40ef2c56b1b19aade4ca	2014-09-20	View Spectrum
GC-MS	3,7-Dimethyl-3-octanol, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-03f4bb0960531ca3cf0d	Spectrum
GC-MS	3,7-Dimethyl-3-octanol, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-03f4bb0960531ca3cf0d	Spectrum
Predicted GC-MS	3,7-Dimethyl-3-octanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dl-9200000000-6a23907071795331c54c	Spectrum
Predicted GC-MS	3,7-Dimethyl-3-octanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006w-9720000000-0453ef4b77218aff8592	Spectrum
Predicted GC-MS	3,7-Dimethyl-3-octanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3,7-Dimethyl-3-octanol, 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	splash10-052f-1900000000-80d82154771884466fab	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4u-9600000000-06ff12322eecee8dde60	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9100000000-9075c69bec6746561286	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-948d3fee41ebcb93c188	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-25609d7e5ae4e0308843	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9500000000-e126970414dd803fdb61	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0083-9300000000-2778a194f0063b70a3a7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05tu-9000000000-124230c55d34cc9e1a40	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-759baa3fc023a933122c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-bd409bb26135f37b4c81	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-0cedcc612173c06d8712	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9600000000-262c5d062ab972313a98	2021-09-24	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50.18 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

6300

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6548

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35246

CRC / DFC (Dictionary of Food Compounds) ID

JJT29-J:JPV27-H

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

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

Showing Compound (±)-3,7-Dimethyl-3-octanol (FDB014361)

Structure for FDB014361 ((±)-3,7-Dimethyl-3-octanol)