Showing Compound D-Citronellol (FDB013722)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:52 UTC

Update date

2019-11-26 03:08:56 UTC

Primary ID

FDB013722

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

D-Citronellol

Description

D-Citronellol belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Thus, D-citronellol is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on D-Citronellol.

CAS Number

1117-61-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(+)-(R)-Citronellol	HMDB
(+)-beta-Citronellol	HMDB
(+)-Citronellol	HMDB
(+)-R-Citronellol	HMDB
(+)-β-Citronellol	HMDB
(3R)-(+)-beta-Citronellol	HMDB
(3R)-(+)-β-Citronellol	HMDB
(3R)-3,7-Dimethyl-6-octen-1-ol	HMDB
(3R)-3,7-Dimethyloct-6-en-1-ol	HMDB
(R)-(+)-3,7-Dimethyl-6-octen-1-ol	HMDB

Showing 1 to 10 of 33 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.85 g/L	ALOGPS
logP	3.48	ALOGPS
logP	2.75	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	17.11	ChemAxon
pKa (Strongest Basic)	-1.9	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	50.49 m³·mol⁻¹	ChemAxon
Polarizability	20.08 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

C10H20O

IUPAC name

(3R)-3,7-dimethyloct-6-en-1-ol

InChI Identifier

InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1

InChI Key

QMVPMAAFGQKVCJ-SNVBAGLBSA-N

Isomeric SMILES

C[C@@H](CCO)CCC=C(C)C

Average Molecular Weight

156.2652

Monoisotopic Molecular Weight

156.151415262

Classification

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

citronellol (CHEBI:10360 )
Acyclic monoterpenoids (C09849 )
Linear monoterpenes (C09849 )
Acyclic monoterpenoids (LMPR0102010008 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Extracellular

Subcellular:

Biofluid and excreta:

Feces

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

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	Bp0.5 68°	DFC
Charge	Not Available
Density	d20 0.86	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 76.86%; H 12.90%; O 10.24%	DFC
Melting Point	Not Available
Optical Rotation	[a]D +5.45 (neat)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-015c-9000000000-dfb40ffb3fb172759b4f	2015-03-01	View Spectrum
Predicted GC-MS	D-Citronellol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0296-9400000000-ba08b011d6d2fa548e82	Spectrum
Predicted GC-MS	D-Citronellol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ir0-9620000000-5dec8fa14f289a16a8b8	Spectrum
Predicted GC-MS	D-Citronellol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Citronellol, 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	splash10-052r-1900000000-9f559c6b6bae07c69978	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-8900000000-f8c3d1ff7e6f87d6e43d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066u-9100000000-8ae7fa4f01b76f1eed16	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-82f8313ff8eb7c68242b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-0900000000-de94d5335c77bdb5afcf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6u-9800000000-b04acf4b20ad46274796	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-f6034c6a8245c68a37ac	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-0900000000-4432dcd3f704b4a61b30	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9400000000-fe45ce059cb434ed5e0c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05o0-9200000000-e66f9e249b523e6771bb	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9000000000-6e0012cc1ab177db56c0	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-97567d47518fef28ec28	2021-09-25	View Spectrum

NMR

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

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

10360

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35093

CRC / DFC (Dictionary of Food Compounds) ID

JRJ33-M:JGH58-O

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00003038

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1056991

SuperScent ID

Not Available

Wikipedia ID

Citronellol

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

No data available in table

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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
bitter	Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
citronella	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leaf	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oil	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
petal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.