Showing Compound (R)-Lavandulol (FDB014861)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:30 UTC

Update date

2019-11-26 03:10:51 UTC

Primary ID

FDB014861

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(R)-Lavandulol

Description

(R)-Lavandulol belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a significant number of articles have been published on (R)-Lavandulol.

CAS Number

498-16-8

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
(-)-2-Isopropenyl-5-methyl-4-hexen-1-ol	HMDB
(-)-2-isopropenyl-5-methyl-4-hexen-1-ol	biospider
(-)-Lavandulol	HMDB
(-)-lavandulol	biospider
(2R)-5-Methyl-2-(1-methylethenyl)hex-4-en-1-ol	HMDB
(2R)-5-methyl-2-(1-methylethenyl)hex-4-en-1-ol	biospider
(2R)-5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol	HMDB
(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol	biospider
(R)-(-)-Lavandulol	HMDB
(r)-(-)-lavandulol	biospider

Showing 1 to 10 of 23 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.58 g/L	ALOGPS
logP	2.81	ALOGPS
logP	2.32	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	18.01	ChemAxon
pKa (Strongest Basic)	-1.5	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	4	ChemAxon
Refractivity	50.13 m³·mol⁻¹	ChemAxon
Polarizability	19.23 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

C10H18O

IUPAC name

5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol

InChI Identifier

InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3

InChI Key

CZVXBFUKBZRMKR-UHFFFAOYSA-N

Isomeric SMILES

CC(C)=CCC(CO)C(C)=C

Average Molecular Weight

154.2493

Monoisotopic Molecular Weight

154.135765198

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

primary alcohol (CHEBI:50281 )
monoterpenoid (CHEBI:50281 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

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	Bp13 94-95°	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 77.87%; H 11.76%; O 10.37%	DFC
Melting Point	Not Available
Optical Rotation	[a]20D -10.7 (c, 1.01 in MeOH) (opt. pure)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	(R)-Lavandulol, non-derivatized, GC-MS Spectrum	splash10-014l-9100000000-5dff60fa1c2b4a4aa1bf	Spectrum
GC-MS	(R)-Lavandulol, non-derivatized, GC-MS Spectrum	splash10-014l-9100000000-5dff60fa1c2b4a4aa1bf	Spectrum
Predicted GC-MS	(R)-Lavandulol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01bc-9500000000-4ced78d8d5a24e8e88f6	Spectrum
Predicted GC-MS	(R)-Lavandulol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-07or-9410000000-b6505f6153788a3159fd	Spectrum
Predicted GC-MS	(R)-Lavandulol, 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	splash10-0a4r-1900000000-ef6e2c808a02b09c0dbf	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ks-9800000000-249b583e136963246221	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9100000000-e639c1e77d9cac322595	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-4ec7b1fe218af630fc03	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uk9-1900000000-ad576d6e8fdb4350df70	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-9700000000-face89cbea11e2f278ef	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05nb-9000000000-da0baa592f833b2f8f6e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mk-9000000000-099489933d69a90ee57b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a812909e7a05a2b0eee8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f79-0900000000-5231c6a563ea3e03cad6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dr-1900000000-eb1f77e38b2ad6612a13	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0api-9700000000-3520686ec00ae8eba2d1	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

84888

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

94060

Pubchem Substance ID

Not Available

ChEBI ID

50283

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36041

CRC / DFC (Dictionary of Food Compounds) ID

JWW83-X:JWW36-L

EAFUS ID

Not Available

Dr. Duke ID

LAVANDULOL

BIGG ID

Not Available

KNApSAcK ID

C00034575

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

498-16-8

GoodScent ID

rw1449861

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
herb	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
herbal	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

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).