HYDROXYCITRONELLAL (CHEM006048)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:09:25 UTC
Update Date2016-11-09 01:09:40 UTC
Accession NumberCHEM006048
Identification
Common NameHYDROXYCITRONELLAL
ClassSmall Molecule
DescriptionThe tertiary alcohol arising from addition of water across the C=C double bond of citronellal.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
3,7-Dimethyl-7-hydroxyoctan-1-alChEBI
3,7-Dimethyl-7-hydroxyoctanalChEBI
7-HydroxycitronellalChEBI
Citronellal hydrateChEBI
Hydroxy citronellalChEBI
Citronellal hydric acidGenerator
FEMA 2583HMDB
HydroxycitronellalHMDB
PhixiaHMDB
Chemical FormulaC10H20O2
Average Molecular Mass172.265 g/mol
Monoisotopic Mass172.146 g/mol
CAS Registry Number107-75-5
IUPAC Name7-hydroxy-3,7-dimethyloctanal
Traditional Namehydroxycitronellal
SMILESCC(CCCC(C)(C)O)CC=O
InChI IdentifierInChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3
InChI KeyWPFVBOQKRVRMJB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Tertiary alcohol
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.64 g/LALOGPS
logP2.5ALOGPS
logP1.64ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)16.14ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity50.28 m³·mol⁻¹ChemAxon
Polarizability20.69 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-0b1976e02fea78c4c3f3Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-0b1976e02fea78c4c3f3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9200000000-e8d34037dba31eb890cbSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-003r-8920000000-705220d7bfd778f77241Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1900000000-a6ddbc3216567db2fb0cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-5900000000-a81b7328738319b42fd5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07vi-9300000000-29080fc7f4073f3904b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-4536102b4e6df33c2bc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-1900000000-458b4eae6a15ed883f30Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9500000000-98a1badfce1dbefe074fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-32a821d6dcec9c6d8f8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-a920440cdc87cce38c1aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9100000000-73f22eecbac104d4b75fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-067i-9300000000-0cebe15ef563c046474cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ls-9000000000-8a8f7eead8e3d85e6d5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l6-9000000000-740f10f833579cbfce51Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031739
FooDB IDFDB008408
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkHydroxycitronellal
Chemspider ID7600
ChEBI ID53459
PubChem Compound ID7888
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12786728
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=14678209
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=17598033
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=17936526
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=19243479
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=20495907
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=20795681
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=21392029
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=2808836
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=3264801
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=455972
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=467024
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=8681536
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=8735869
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=8879930
16. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.