Record Information
Version1.0
Creation date2010-04-08 22:11:56 UTC
Update date2019-11-27 17:29:41 UTC
Primary IDFDB015598
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(+)-Myrtenyl formate
Description(+)-Myrtenyl formate, also known as fema 3405, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other (+)-Myrtenyl formate is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number72928-52-0
Structure
Thumb
Synonyms
SynonymSource
(+)-Myrtenyl formic acidGenerator
(7,7-Dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methyl formateHMDB
FEMA 3405HMDB
Myrtenyl formateHMDB
{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl formic acidGenerator
(+)-Myrtenyl formatemanual
Predicted Properties
PropertyValueSource
Water Solubility0.44 g/LALOGPS
logP3.27ALOGPS
logP1.91ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.16 m³·mol⁻¹ChemAxon
Polarizability20.29 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H16O2
IUPAC name{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl formate
InChI IdentifierInChI=1S/C11H16O2/c1-11(2)9-4-3-8(6-13-7-12)10(11)5-9/h3,7,9-10H,4-6H2,1-2H3
InChI KeyQHPJGDWWLWJMPM-UHFFFAOYSA-N
Isomeric SMILESCC1(C)C2CC1C(COC=O)=CC2
Average Molecular Weight180.2435
Monoisotopic Molecular Weight180.115029756
Classification
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Pinane monoterpenoid
  • Bicyclic monoterpenoid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.30%; H 8.95%; O 17.75%DFC
Melting PointNot Available
Boiling PointBp10 93-97°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]25D -55 (c, 1.5 in CHCl3)DFC
Spectroscopic UV DataNot Available
Densityd20 1.01DFC
Refractive IndexnD 1.4794DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-3fdb69148a6dde9d4d4eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9200000000-3fdb69148a6dde9d4d4eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00a6-9800000000-ef0d5c689992d27305feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-0900000000-067386f581c4610a4270View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-0f6ffa626b2c6de7136bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-9500000000-4dca13820ac5a18055b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-aec045f68d257b956bfeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fbc-2900000000-fe5b625bb9cf3891bf5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xu-3900000000-32c507f1312db92ecec9View in MoNA
ChemSpider ID4934572
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6429195
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36669
CRC / DFC (Dictionary of Food Compounds) IDJGW26-A:KDS09-T
EAFUS ID1759
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1436271
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pine
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference