ContaminantDB: 2-FORMYL-6,6-DIMETHYLBICYCLO(3.1.1)HEPT-2-ENE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:06:19 UTC

Update Date

2016-11-09 01:09:36 UTC

Accession Number

CHEM005764

Identification

Common Name

2-FORMYL-6,6-DIMETHYLBICYCLO(3.1.1)HEPT-2-ENE

Class

Small Molecule

Description

Myrtenal is found in cardamom. Myrtenal occurs in orange, lemon, spearmint, pepper, thyme, juniper, calamus, ginger, myrtle, lemon balm, calabash, nutmeg, parsley seed and other plant oils.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Formyl-6,6-dimethylbicyclo(3.1.1)hept-2-ene	HMDB
6,6-Dimethyl-bicyclo[3,1,1]hept-2-ene-2-carboxaldehyde	HMDB
FEMA 3395	HMDB

Chemical Formula

C₁₀H₁₄O

Average Molecular Mass

150.218 g/mol

Monoisotopic Mass

150.104 g/mol

CAS Registry Number

564-94-3

IUPAC Name

6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde

Traditional Name

myrtenal

SMILES

CC1(C)C2CC1C(C=O)=CC2

InChI Identifier

InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3

InChI Key

KMRMUZKLFIEVAO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Pinane monoterpenoid
Bicyclic monoterpenoid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

monoterpenoid (CHEBI:25458 )
Bicyclic monoterpenoids (C11939 )
Cyclic monoterpenes (C11939 )
Bicyclic monoterpenoids (LMPR0102120023 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

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

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.9 g/L	ALOGPS
logP	3.03	ALOGPS
logP	1.83	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	45.51 m³·mol⁻¹	ChemAxon
Polarizability	17.27 Å³	ChemAxon
Number of Rings	2	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 - EI-B (Non-derivatized)	splash10-0a6r-9400000000-fcdf2367f56405b75648	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-9400000000-fcdf2367f56405b75648	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-1900000000-1efaea4ad014a1a8658c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-f8b7cead0315c5b0e0b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-c7ce0ee7f5dc93cdc7ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0089-0900000000-672b89fb148634deb02d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-8facbeee2858a36938bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-937ca6a36b36e08388bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014j-0900000000-c92ddd1ec0f793687798	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-22917433edc8ad9dbc2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-c58bc2ed806b3575455b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-0900000000-c2d1f55e6b5c34245b9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-cd35f8adfe058d5879a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-4f387f766a189fc5871b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-0900000000-b5b90c54b405f2f43b51	Spectrum