Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:09:37 UTC
Update date2018-05-28 22:51:36 UTC
Primary IDFDB011401
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCitronellyl formate
DescriptionOccurs in essential oils of geranium, mandarin, satsuma, kumquat and other subspecies Also present in lovage root and honey. Flavouring ingredient. Citronellyl formate is found in citrus and herbs and spices.
CAS Number105-85-1
Structure
Thumb
Synonyms
SynonymSource
Citronellyl formic acidGenerator
(+)-3,7-Dimethyloct-6-enyl formateHMDB
(-)-3,7-Dimethyloct-6-enyl formateHMDB
(1)-3,7-Dimethyloct-6-enyl formateHMDB
2, 6-Dimethyl-2-octen-8-yl formateHMDB
2,6-Dimethyl-2-octen-8-yl formateHMDB
3,7-Dimethyl-6-octen-1-yl formateHMDB
3,7-Dimethyl-6-octen-1-yl methanoateHMDB
3,7-Dimethyl-6-octenyl formateHMDB
6-Octen-1-ol, 3,7-dimethyl-, 1-formateHMDB
6-Octen-1-ol, 3,7-dimethyl-, formateHMDB
Citronellol formateHMDB
Citronellol formate (6ci)HMDB
Citronellyl methanoateHMDB
Citronelyl formateHMDB
FEMA 2314HMDB
Formic acid, 3,7-dimethyl-6-octen-1-yl esterHMDB
Formic acid, citronellyl esterHMDB
Citronellol formate (6CI)biospider
Citronellyl formatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP3.86ALOGPS
logP3.14ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity55.15 m³·mol⁻¹ChemAxon
Polarizability22.24 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H20O2
IUPAC name3,7-dimethyloct-6-en-1-yl formate
InChI IdentifierInChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3
InChI KeyDZNVIZQPWLDQHI-UHFFFAOYSA-N
Isomeric SMILESCC(CCOC=O)CCC=C(C)C
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
Classification
Description belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Monoterpenoid
  • Acyclic monoterpenoid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.70%; H 10.94%; O 17.36%DFC
Melting PointNot Available
Boiling PointBp11 97-98°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-9100000000-716f863fe49bf99429d8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00lr-9100000000-62cabec8ecf5956214beView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-9100000000-716f863fe49bf99429d8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00lr-9100000000-62cabec8ecf5956214beView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-067l-9400000000-77d836f97f08fb4c4776View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-8f1a33518143ec5cf5a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-8900000000-d85cb2976e510935416fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9100000000-880577b40eb349d5b946View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1900000000-4137d9bcef8e50645e75View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001l-7900000000-6458a8d8fbf5940091ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-48ea1dc5cad87035e991View in MoNA
ChemSpider ID7490
ChEMBL IDNot Available
KEGG Compound IDC12295
Pubchem Compound ID7778
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33371
CRC / DFC (Dictionary of Food Compounds) IDJRJ33-M:GOB00-K
EAFUS ID700
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00035565
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1017871
SuperScent ID7778
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
rose
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
apricot
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peach
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
plum
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bergamot
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cucumber
  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