Record Information
Version1.0
Creation date2010-04-08 22:14:44 UTC
Update date2018-05-28 19:20:41 UTC
Primary IDFDB020002
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNeryl formate
DescriptionFood flavouring. Neryl formate is found in lime, lemon, and sweet orange.
CAS Number105-86-2
Structure
Thumb
Synonyms
SynonymSource
(Z)-3,7-Dimethyl-2,6-octadienyl formic acidGenerator
(2E)-3,7-Dimethyl-2,6-octadien-1-ol, 1-formateHMDB
(2E)-3,7-Dimethyl-2,6-octadienyl formateHMDB
(2E)-3,7-Dimethylocta-2,6-dien-1-yl formateHMDB
(e)-3,7-Dimethyl-2,6-octadienyl formateHMDB
(e)-Geranyl formateHMDB
3,7-Dimethyl-1-formate(2E)-2,6-octadien-1-olHMDB
3,7-Dimethyl-2,6-octadienyl ester(e)-formic acidHMDB
3,7-Dimethyl-formate(2E)-2,6-octadien-1-olHMDB
3,7-Dimethyl-formate(e)-2,6-octadien-1-olHMDB
FEMA 2514HMDB
Formic acid, geraniol esterHMDB
Geraniol formateHMDB
Geranyl methanoateHMDB
trans-3, 7-Dimethyl-2,6-octadien-1-yl formateHMDB
trans-3,7-Dimethyl-2,6-octadien-1-ol formateHMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl formateHMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl methanoateHMDB
Neryl formateMeSH
(2e)-3,7-Dimethyl-2,6-octadien-1-ol, 1-formateHMDB
2,6-Octadien-1-ol, 3,7-dimethyl-, 1-formate, (2Z)-biospider
2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (2Z)-biospider
2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (Z)-biospider
3,7-Dimethyl-1-formate(2e)-2,6-octadien-1-olHMDB
3,7-Dimethyl-2,6-octadien-1-yl formate, cis-biospider
3,7-Dimethyl-2,6-octadien-1-yl methanoate, cis-biospider
3,7-Dimethyl-2,6-octadienyl formate, (Z)-biospider
3,7-Dimethyl-formate(2e)-2,6-octadien-1-olHMDB
cis-3,7-Dimethyl-2,6-octadien-1-ol formatebiospider
FEMA 2776db_source
Formic acid, neryl esterbiospider
Neryl 2-methylpropanoatebiospider
Neryl methanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.31 g/LALOGPS
logP3.73ALOGPS
logP2.89ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity55.84 m³·mol⁻¹ChemAxon
Polarizability21.55 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H18O2
IUPAC name(2Z)-3,7-dimethylocta-2,6-dien-1-yl formate
InChI IdentifierInChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7-
InChI KeyFQMZVFJYMPNUCT-XFFZJAGNSA-N
Isomeric SMILESCC(C)=CCC\C(C)=C/COC=O
Average Molecular Weight182.2594
Monoisotopic Molecular Weight182.13067982
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 72.49%; H 9.95%; O 17.56%DFC
Melting PointNot Available
Boiling PointBp 225°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.92DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9000000000-279f1c08bc764167c2f4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9000000000-279f1c08bc764167c2f4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9500000000-f6d47fb49d3834afd61dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0019-1900000000-06d3c97a8ca0a1cc8d1aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0019-7900000000-3bfc9be480877bab35e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9100000000-28bc37ea6abd65905000View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1900000000-ade5c751ea0a3e26ed3dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-7900000000-9eaa4f1b629cf5736854View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-171cc34cdc7bca93e068View in MoNA
ChemSpider ID4510981
ChEMBL IDNot Available
KEGG Compound IDC12294
Pubchem Compound ID5354882
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35156
CRC / DFC (Dictionary of Food Compounds) IDJVC33-F:MHZ00-R
EAFUS ID2655
Dr. Duke IDNERYL-FORMATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1033161
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 / Bioactivities
DescriptorIDDefinitionReference
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
perfumery48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
geranium
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tea
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).