Record Information
Version1.0
Creation date2010-04-08 22:11:56 UTC
Update date2018-05-29 18:28:26 UTC
Primary IDFDB015598
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(+)-Myrtenyl formate
Description(+)-Myrtenyl formate is a flavouring ingredient. It is found in herbs such as hyssop oil (Hyssopus officinalis) and spices.
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
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
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