Geranyl 3-methylbutanoate

Common Name

Geranyl 3-methylbutanoate Description

Neryl isovalerate is a constituent of numerous plant species Neryl isovalerate is a flavouring agent.Geranyl 3-methylbutanoate belongs to the family of Fatty Alcohol Esters. These are ester derivatives of a fatty alcohol. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB29350 (Geranyl 3-methylbutanoate)

Synonyms

Value Source (2E)-3,7-Dimethyl-2,6-octadienyl 3-methylbutanoateHMDB 3,7-Dimethyl-2,6-octadienyl ester(e)-isovaleric acidHMDB 3,7-Dimethyl-isovalerate(e)-2,6-octadien-1-olHMDB FEMA 2518HMDB Geranyl isopentanoateHMDB Geranyl isovalerateHMDB trans-3,7-Dimethyl-2,6-octadienyl isopentanoateHMDB

Chemical Formlia

C15H26O2 Average Molecliar Weight

238.3657 Monoisotopic Molecliar Weight

238.193280076 IUPAC Name

(2Z)-3,7-dimethylocta-2,6-dien-1-yl 3-methylbutanoate Traditional Name

(2Z)-3,7-dimethylocta-2,6-dien-1-yl 3-methylbutanoate CAS Registry Number

109-20-6 SMILES

CC(C)CC(=O)OCC=C(C)CCC=C(C)C

InChI Identifier

InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9-

InChI Key

SOUKTGNMIRUIQN-ZROIWOOFSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Fatty Acyls Direct Parent

Fatty alcohol esters Alternative Parents

  • Acyclic monoterpenoids
  • Fatty acid esters
  • Carboxylic acid esters
  • Monocarboxylic acids and derivatives
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds
  • Substituents

  • Fatty alcohol ester
  • Monoterpenoid
  • Acyclic monoterpenoid
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
  • Molecliar Framework

    Aliphatic acyclic compounds External Descriptors

  • Wax monoesters (LMFA07010625 )
  • Ontology Status

    Expected but not Quantified Origin

  • Endogenous
  • Food
  • Biofunction

  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Application

  • Flavoring Agent
  • Nutrient
  • Stabilizers
  • Surfactants and Emlisifiers
  • Cellliar locations

  • Extracellliar
  • Membrane
  • Physical Properties State

    Liquid Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.04 mg/mLALOGPS logP5.4ALOGPS logP4.38ChemAxon logS-3.8ALOGPS pKa (Strongest Basic)-7ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area26.3 Å2ChemAxon Rotatable Bond Count8ChemAxon Refractivity74.11 m3·mol-1ChemAxon Polarizability29.36 Å3ChemAxon Number of Rings0ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Extracellliar
  • Membrane
  • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000416 KNApSAcK ID

    Not Available Chemspider ID

    4934416 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29350 Metagene Link

    HMDB29350 METLIN ID

    Not Available PubChem Compound

    6429039 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: ITSA-1

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 8258837

    Geranyl 3-methylbutanoate

    Common Name

    Geranyl 3-methylbutanoate Description

    Neryl isovalerate is a constituent of numerous plant species Neryl isovalerate is a flavouring agent.Geranyl 3-methylbutanoate belongs to the family of Fatty Alcohol Esters. These are ester derivatives of a fatty alcohol. Structure

    MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

    Structure for HMDB29350 (Geranyl 3-methylbutanoate)

    Synonyms

    Value Source (2E)-3,7-Dimethyl-2,6-octadienyl 3-methylbutanoateHMDB 3,7-Dimethyl-2,6-octadienyl ester(e)-isovaleric acidHMDB 3,7-Dimethyl-isovalerate(e)-2,6-octadien-1-olHMDB FEMA 2518HMDB Geranyl isopentanoateHMDB Geranyl isovalerateHMDB trans-3,7-Dimethyl-2,6-octadienyl isopentanoateHMDB

    Chemical Formlia

    C15H26O2 Average Molecliar Weight

    238.3657 Monoisotopic Molecliar Weight

    238.193280076 IUPAC Name

    (2Z)-3,7-dimethylocta-2,6-dien-1-yl 3-methylbutanoate Traditional Name

    (2Z)-3,7-dimethylocta-2,6-dien-1-yl 3-methylbutanoate CAS Registry Number

    109-20-6 SMILES

    CC(C)CC(=O)OCC=C(C)CCC=C(C)C

    InChI Identifier

    InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9-

    InChI Key

    SOUKTGNMIRUIQN-ZROIWOOFSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Lipids and lipid-like moleclies Sub Class

    Fatty Acyls Direct Parent

    Fatty alcohol esters Alternative Parents

  • Acyclic monoterpenoids
  • Fatty acid esters
  • Carboxylic acid esters
  • Monocarboxylic acids and derivatives
  • Organic oxides
  • Hydrocarbon derivatives
  • Carbonyl compounds
  • Substituents

  • Fatty alcohol ester
  • Monoterpenoid
  • Acyclic monoterpenoid
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
  • Molecliar Framework

    Aliphatic acyclic compounds External Descriptors

  • Wax monoesters (LMFA07010625 )
  • Ontology Status

    Expected but not Quantified Origin

  • Endogenous
  • Food
  • Biofunction

  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Application

  • Flavoring Agent
  • Nutrient
  • Stabilizers
  • Surfactants and Emlisifiers
  • Cellliar locations

  • Extracellliar
  • Membrane
  • Physical Properties State

    Liquid Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.04 mg/mLALOGPS logP5.4ALOGPS logP4.38ChemAxon logS-3.8ALOGPS pKa (Strongest Basic)-7ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area26.3 Å2ChemAxon Rotatable Bond Count8ChemAxon Refractivity74.11 m3·mol-1ChemAxon Polarizability29.36 Å3ChemAxon Number of Rings0ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Extracellliar
  • Membrane
  • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000416 KNApSAcK ID

    Not Available Chemspider ID

    4934416 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29350 Metagene Link

    HMDB29350 METLIN ID

    Not Available PubChem Compound

    6429039 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: ITSA-1

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 8258837