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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:11:51 UTC
Update Date2022-03-07 02:54:25 UTC
HMDB IDHMDB0035246
Secondary Accession Numbers
  • HMDB35246
Metabolite Identification
Common Name3,7-Dimethyl-3-octanol
Description3,7-Dimethyl-3-octanol, also known as fema 3060 or tetrahydrolinalool, belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H). (±)-3,7-Dimethyl-3-octanol is a flavouring ingredient belonging to the family of Monoterpenes. These are compounds contaning a chain of two isoprene units. 3,7-Dimethyl-3-octanol is a potentially toxic compound. No indication of carcinogenicity to humans (not listed by IARC).
Structure
Data?1563862688
Synonyms
ValueSource
2,6-Dimethyl-6-octanolHMDB, MeSH
FEMA 3060HMDB
TetrahydrolinaloolHMDB
3,7-Dimethyloctan-3-olMeSH, HMDB
Chemical FormulaC10H22O
Average Molecular Weight158.2811
Monoisotopic Molecular Weight158.167065326
IUPAC Name3,7-dimethyloctan-3-ol
Traditional Name3-octanol, 3,7-dimethyl-
CAS Registry Number78-69-3
SMILES
CCC(C)(O)CCCC(C)C
InChI Identifier
InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3
InChI KeyDLHQZZUEERVIGQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point194.53 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility188.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.540The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.35 g/LALOGPS
logP3.85ALOGPS
logP3.2ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)19.09ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity49.47 m³·mol⁻¹ChemAxon
Polarizability20.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.56531661259
DarkChem[M-H]-135.07931661259
DeepCCS[M+H]+144.26730932474
DeepCCS[M-H]-141.07330932474
DeepCCS[M-2H]-177.83730932474
DeepCCS[M+Na]+153.37530932474
AllCCS[M+H]+141.132859911
AllCCS[M+H-H2O]+137.232859911
AllCCS[M+NH4]+144.732859911
AllCCS[M+Na]+145.832859911
AllCCS[M-H]-144.232859911
AllCCS[M+Na-2H]-146.432859911
AllCCS[M+HCOO]-149.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,7-Dimethyl-3-octanolCCC(C)(O)CCCC(C)C1460.9Standard polar33892256
3,7-Dimethyl-3-octanolCCC(C)(O)CCCC(C)C1080.4Standard non polar33892256
3,7-Dimethyl-3-octanolCCC(C)(O)CCCC(C)C1106.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,7-Dimethyl-3-octanol,1TMS,isomer #1CCC(C)(CCCC(C)C)O[Si](C)(C)C1229.6Semi standard non polar33892256
3,7-Dimethyl-3-octanol,1TBDMS,isomer #1CCC(C)(CCCC(C)C)O[Si](C)(C)C(C)(C)C1454.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3,7-Dimethyl-3-octanol EI-B (Non-derivatized)splash10-00di-9000000000-03f4bb0960531ca3cf0d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3,7-Dimethyl-3-octanol EI-B (Non-derivatized)splash10-00di-9000000000-03f4bb0960531ca3cf0d2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,7-Dimethyl-3-octanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9200000000-6a23907071795331c54c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,7-Dimethyl-3-octanol GC-MS (1 TMS) - 70eV, Positivesplash10-006w-9720000000-0453ef4b77218aff85922017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,7-Dimethyl-3-octanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,7-Dimethyl-3-octanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-9000000000-40ef2c56b1b19aade4ca2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 10V, Positive-QTOFsplash10-052f-1900000000-80d82154771884466fab2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 20V, Positive-QTOFsplash10-0a4u-9600000000-06ff12322eecee8dde602016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 40V, Positive-QTOFsplash10-0ab9-9100000000-9075c69bec67465612862016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 10V, Negative-QTOFsplash10-0a4i-0900000000-948d3fee41ebcb93c1882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 20V, Negative-QTOFsplash10-0a4i-1900000000-25609d7e5ae4e03088432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 40V, Negative-QTOFsplash10-0ab9-9500000000-e126970414dd803fdb612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 10V, Positive-QTOFsplash10-0083-9300000000-2778a194f0063b70a3a72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 20V, Positive-QTOFsplash10-05tu-9000000000-124230c55d34cc9e1a402021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 40V, Positive-QTOFsplash10-052f-9000000000-759baa3fc023a933122c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 10V, Negative-QTOFsplash10-0a4i-0900000000-bd409bb26135f37b4c812021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 20V, Negative-QTOFsplash10-0a4i-1900000000-0cedcc612173c06d87122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 40V, Negative-QTOFsplash10-0ab9-9600000000-262c5d062ab972313a982021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014361
KNApSAcK IDC00053828
Chemspider ID6300
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6548
PDB IDNot Available
ChEBI ID84242
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007851
References
Synthesis ReferenceNot 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.. .