Geranyl hexanoate

Common Name

Geranyl hexanoate Description

Geranyl hexanoate is found in citrus. Geranyl hexanoate is found in kumquat peel and palmarosa oils, also in purple passion fruit and pawpaw. Geranyl hexanoate is a flavouring agent. Geranyl hexanoate belongs to the family of Fatty Alcohol Esters. These are ester derivatives of a fatty alcohol. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB29351 (Geranyl hexanoate)

Synonyms

Value Source (2E)-3,7-Dimethyl-2,6-octadienyl hexanoateHMDB (e)-3,7-Dimethyl-2,6-octadienyl hexanoateHMDB (e)-3,7-Dimethylocta-2,6-dien-1-yl N-hexanoateHMDB 3,7-Dimethyl-2,6-octadienyl ester(e)-hexanoic acidHMDB 3,7-Dimethyl-hexanoate(e)-2,6-octadien-1-olHMDB 3,7-Dimethylocta-2,6-dien-1-yl ester(e)-hexanoic acidHMDB FEMA 2515HMDB Geranyl caproateHMDB Geranyl N-hexanoateHMDB Hexanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl esterHMDB Hexanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl esterHMDB Hexanoic acid, (2Z)-3,7-dimethyl-2,6-octadien-1-yl esterHMDB Hexanoic acid, (2Z)-3,7-dimethyl-2,6-octadienyl esterHMDB Neryl caproateHMDB Neryl hexanoateHMDB trans-3,7-Dimethyl-2,6-octadien-1-yl hexanoateHMDB

Chemical Formlia

C16H28O2 Average Molecliar Weight

252.3923 Monoisotopic Molecliar Weight

252.20893014 IUPAC Name

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

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

10032-02-7 SMILES

CCCCCC(=O)OCC=C(C)CCC=C(C)C

InChI Identifier

InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12-

InChI Key

ARVSCQUZFFSNKF-QINSGFPZSA-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 (LMFA07010627 )
  • 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 Solubility0.013 mg/mLALOGPS logP5.9ALOGPS logP4.98ChemAxon logS-4.3ALOGPS pKa (Strongest Basic)-7ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area26.3 Å2ChemAxon Rotatable Bond Count10ChemAxon Refractivity78.76 m3·mol-1ChemAxon Polarizability31.76 Å3ChemAxon Number of Rings0ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Not 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

    FDB000412 KNApSAcK ID

    Not Available Chemspider ID

    20122200 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29351 Metagene Link

    HMDB29351 METLIN ID

    Not Available PubChem Compound

    12571389 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: DFMTI

    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: 16846620

    Geranyl hexanoate

    Common Name

    Geranyl hexanoate Description

    Geranyl hexanoate is found in citrus. Geranyl hexanoate is found in kumquat peel and palmarosa oils, also in purple passion fruit and pawpaw. Geranyl hexanoate is a flavouring agent. Geranyl hexanoate belongs to the family of Fatty Alcohol Esters. These are ester derivatives of a fatty alcohol. Structure

    MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

    Structure for HMDB29351 (Geranyl hexanoate)

    Synonyms

    Value Source (2E)-3,7-Dimethyl-2,6-octadienyl hexanoateHMDB (e)-3,7-Dimethyl-2,6-octadienyl hexanoateHMDB (e)-3,7-Dimethylocta-2,6-dien-1-yl N-hexanoateHMDB 3,7-Dimethyl-2,6-octadienyl ester(e)-hexanoic acidHMDB 3,7-Dimethyl-hexanoate(e)-2,6-octadien-1-olHMDB 3,7-Dimethylocta-2,6-dien-1-yl ester(e)-hexanoic acidHMDB FEMA 2515HMDB Geranyl caproateHMDB Geranyl N-hexanoateHMDB Hexanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl esterHMDB Hexanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl esterHMDB Hexanoic acid, (2Z)-3,7-dimethyl-2,6-octadien-1-yl esterHMDB Hexanoic acid, (2Z)-3,7-dimethyl-2,6-octadienyl esterHMDB Neryl caproateHMDB Neryl hexanoateHMDB trans-3,7-Dimethyl-2,6-octadien-1-yl hexanoateHMDB

    Chemical Formlia

    C16H28O2 Average Molecliar Weight

    252.3923 Monoisotopic Molecliar Weight

    252.20893014 IUPAC Name

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

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

    10032-02-7 SMILES

    CCCCCC(=O)OCC=C(C)CCC=C(C)C

    InChI Identifier

    InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12-

    InChI Key

    ARVSCQUZFFSNKF-QINSGFPZSA-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 (LMFA07010627 )
  • 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 Solubility0.013 mg/mLALOGPS logP5.9ALOGPS logP4.98ChemAxon logS-4.3ALOGPS pKa (Strongest Basic)-7ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area26.3 Å2ChemAxon Rotatable Bond Count10ChemAxon Refractivity78.76 m3·mol-1ChemAxon Polarizability31.76 Å3ChemAxon Number of Rings0ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Not 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

    FDB000412 KNApSAcK ID

    Not Available Chemspider ID

    20122200 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29351 Metagene Link

    HMDB29351 METLIN ID

    Not Available PubChem Compound

    12571389 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: DFMTI

    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: 16846620