ContaminantDB: beta-Geraniol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (4)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:18:39 UTC

Update Date

2026-04-16 21:08:41 UTC

Accession Number

CHEM003794

Identification

Common Name

beta-Geraniol

Class

Small Molecule

Description

beta-Geraniol is found in almond. beta-Geraniol is found in free state and as esters in many essential oils including geranium oil. Most prolific natural source is palmarosa oil. beta-Geraniol is a flavouring agent. Geraniol is a monoterpenoid and an alcohol. It is the primary part of rose oil, palmarosa oil, and citronella oil (Java type). It also occurs in small quantities in geranium, lemon, and many other essential oils. It has a rose-like odor and is commonly used in perfumes. It is used in flavors such as peach, raspberry, grapefruit, red apple, plum, lime, orange, lemon, watermelon, pineapple, and blueberry. It is the isomer of nerol. (Wikipedia) beta-Geraniol belongs to the family of Monoterpenes. These are compounds contaning a chain of two isoprene units.

Contaminant Sources

Cosmetic Chemicals
EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Flavouring Agent
Food Toxin
Household Toxin
Metabolite
Natural Compound
Organic Compound
Plant Toxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-3,7-Dimethyl-2,6-octadien-1-ol	ChEBI
(2E)-Geraniol	ChEBI
(e)-3,7-Dimethyl-2,6-octadien-1-ol	ChEBI
(e)-Geraniol	ChEBI
(e)-Nerol	ChEBI
2-trans-3,7-Dimethyl-2,6-octadien-1-ol	ChEBI
3,7-Dimethyl-trans-2,6-octadien-1-ol	ChEBI
Geranyl alcohol	ChEBI
Lemonol	ChEBI
t-Geraniol	ChEBI
trans-3,7-Dimethyl-2,6-octadien-1-ol	ChEBI
trans-Geraniol	ChEBI
b-Geraniol	Generator
Β-geraniol	Generator
(2E)-3,7-Dimethylocta-2,6-dien-1-ol	HMDB
2-trans-3,7-Dimethyl-2,6-octadiene-1-ol	HMDB
2E-Geraniol	HMDB
3,7-Dimethyl-(2E)-2,6-octadien-1-ol	HMDB
3,7-Dimethyl-(e)-2,6-octadien-1-ol	HMDB
FEMA 2507	HMDB
Geraniol	HMDB
trans-2,6-Dimethyl-2,6-octadien-8-ol	HMDB
trans-3,7-Dimethy- octa-2,6-dien-1-ol	HMDB
Geraniol, (Z)-isomer	MeSH
Geraniol, 1-(14)C-labeled, (e)-isomer	MeSH
Nerol	MeSH
Geraniol, 2-(14)C-labeled, (e)-isomer	MeSH
Geraniol, titanium (4+) salt	MeSH
Geraniol, (e)-isomer	MeSH
(E)-3,7-Dimethyl-2,6-octadienol	PhytoBank
trans-1-Hydroxy-3,7-dimethyl-2,6-octadiene	PhytoBank
beta-Geraniol	PhytoBank

Chemical Formula

C₁₀H₁₈O

Average Molecular Mass

154.253 g/mol

Monoisotopic Mass

154.136 g/mol

CAS Registry Number

106-24-1

IUPAC Name

(2E)-3,7-dimethylocta-2,6-dien-1-ol

Traditional Name

geraniol

SMILES

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

InChI Identifier

InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+

InChI Key

GLZPCOQZEFWAFX-JXMROGBWSA-N

Chemical Taxonomy

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:17447 )
monoterpenoid (CHEBI:17447 )
3,7-dimethylocta-2,6-dien-1-ol (CHEBI:17447 )
Acyclic monoterpenoids (C01500 )
Linear monoterpenes (C01500 )
Acyclic monoterpenoids (LMPR0102010016 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Extracellular
Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Liquid

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	< -15 °C
Boiling Point	Not Available
Solubility	0.1 mg/mL at 25 °C

Predicted Properties

Property	Value	Source
Water Solubility	1.37 g/L	ALOGPS
logP	2.89	ALOGPS
logP	2.5	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	16.33	ChemAxon
pKa (Strongest Basic)	-2.2	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	51.18 m³·mol⁻¹	ChemAxon
Polarizability	19.67 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-002f-9800000000-16b748da465c428492a4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-9000000000-25934c23f4bc9ba87142	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-9000000000-a4d79e7813b94cf0d54b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-9100000000-3a5359aae818f9966cbd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kf-9200000000-4a8a23071f388f446451	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-9100000000-f24e92e3c3efdc35a606	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-9100000000-d8e4f64753ef594f6d40	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-9000000000-2bce8c0905dd12aa5dac	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-002f-9800000000-16b748da465c428492a4	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0006-4900000000-7e43c8601ed65028cae5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014u-9300000000-c85bc4c928fbf7d824e8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-030c-9520000000-69b7fbbb25764f7b612e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 10V, negative	splash10-0a4i-1900000000-710389d2548f45d60502	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 4V, positive	splash10-001r-9500000000-d864036a8f8b4cdb20ae	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 5V, positive	splash10-001r-9400000000-e3661fd0b608943d6b6c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 7V, positive	splash10-001i-9200000000-d748b4cd92b7c69ffee3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 10V, positive	splash10-001i-9100000000-b6abc8d3af3aa99879b4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 15V, positive	splash10-001i-9000000000-710e0ba546f9b86b8e40	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 17V, positive	splash10-001i-9000000000-4cc179896d0516270659	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 20V, positive	splash10-001i-9000000000-7f3a48636d9da2cda821	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 23V, positive	splash10-001i-9000000000-4b196d3d8e84ecd0e9f3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 25V, positive	splash10-003r-9000000000-718f1d4e975f4b2446d1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 27V, positive	splash10-003u-9000000000-2e43acc8a377504a4329	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 30V, positive	splash10-005c-9000000000-fe7ffaf2c7e121c33b7c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 33V, positive	splash10-005c-9000000000-467c307d1f0822b86ea0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 35V, positive	splash10-005c-9000000000-5939202301ea6107df2c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 40V, positive	splash10-002f-9000000000-0e13687577d30f6265cc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 45V, positive	splash10-0f96-9000000000-e478c8b2587c1134117d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-000i-1900000000-5f3fc91bdf843e40a266	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-000i-1900000000-ab16b7d86a06d659d4f3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-000i-3900000000-4dd10bbea41237cba535	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-1900000000-3d437630e5bec67a7e07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-8900000000-0e505c85cec6344cab5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9100000000-c7400df359a9559bd594	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-113756054eed13d33ee4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-0900000000-dea43b41c5b791cef9d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aou-9800000000-c028a2bd655026094251	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-014l-9100000000-f59382e51acd0b540204	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum