3,7-Dimethyloctan-1-ol (CHEM017917)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:44:31 UTC
Update Date2016-11-09 01:15:42 UTC
Accession NumberCHEM017917
Identification
Common Name3,7-Dimethyloctan-1-ol
ClassSmall Molecule
Description(R)-Dihydrocitronellol is a flavouring ingredien
Contaminant Sources
  • FooDB Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DihydrocitronellolMeSH
TetrahydrogeraniolMeSH
3,7-Dimethyl-1-octanolMeSH
3,7-Dimethyloctan-1-ol, titanium saltMeSH
2,6-Dimethyl-8-octanolHMDB
3,7-Dimethyl-(.+/-.)-1-octanolHMDB
3,7-Dimethyl-(R)-1-octanolHMDB
3,7-Dimethyl-(S)-1-octanolHMDB
3,7-Dimethyloctan-1-olHMDB, MeSH
dihydro-CitronellolHMDB
Dimethyl octanolHMDB
Dimethyl-1-octanolHMDB
Dimethyloctan-2-olHMDB
DimethyloctanolHMDB
Geraniol tetrahydrideHMDB
PelargolHMDB
perhydro-GeraniolHMDB
S-3,7-Dimethyl-1-octanolHMDB
tetrahydro-GeraniolHMDB
Chemical FormulaC10H22O
Average Molecular Mass158.281 g/mol
Monoisotopic Mass158.167 g/mol
CAS Registry Number106-21-8
IUPAC Name3,7-dimethyloctan-1-ol
Traditional Name3,7-dimethyloctan-1-ol
SMILESCC(C)CCCC(C)CCO
InChI IdentifierInChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3
InChI KeyPRNCMAKCNVRZFX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Solubility0.095 g/LALOGPS
logP3.96ALOGPS
logP3.16ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)17.11ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity49.64 m³·mol⁻¹ChemAxon
Polarizability20.97 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-cf4e5b3123dc8268afe3Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-cf4e5b3123dc8268afe3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-022l-9400000000-a82ed7d0f4f4755f36c6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0g4m-9610000000-0ca6035f57f928ad187dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-1900000000-ae95dfe4e9ba656e1b1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-7900000000-aacea2d911c47e71282bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-cb894cdd71ed845de559Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-b86498e83f376ec918aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0900000000-e9cdc4c9eb7a745aababSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bvr-9800000000-b3654cce129ff74febe7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-45f48cadb8b4ef8a602fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0900000000-680af2fd94b1c3853325Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-9500000000-e6f488f230acbc414ba1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05g0-9200000000-5272d0d7a828c5c7fed4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000f-9000000000-fd135c154c0dd705ca4bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-f6d0d8356a7878a8e5b1Spectrum
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 IDHMDB0035411
FooDB IDFDB014093
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID7504
ChEBI IDNot Available
PubChem Compound ID7792
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Hanif RM, Qineng P, Zhan G: Penetration enhancing effect of tetrahydrogeraniol on the percutaneous absorption of 5-fluorouracil from gels in excised rat skin. J Control Release. 1998 Nov 13;55(2-3):297-302.
2. Khan GM, Hussain A, Hanif RM: Preparation and evaluation of 5, 9-dimethyl-2-cyclopropyl-2-decanol as a penetration enhancer for drugs through rat skin. Pak J Pharm Sci. 2011 Oct;24(4):451-7.
3. Joglekar SS, Dhavlikar RS: Microbial transformation of terpenoids. I. Identification of metabolites produced by a pseudomonad from citronellal and citral. Appl Microbiol. 1969 Dec;18(6):1084-7.
4. Popjak G, Holloway PW, Bond RP, Roberts M: Analogues of geranyl pyrophosphate as inhibitors of prenyltransferase. Biochem J. 1969 Feb;111(3):333-43.
5. Hanif RM, Ping Q, Muo F: Synthesis and effect of two new penetration enhancers on the transdermal delivery of 5-fluorouracil through excised rat skin. Chem Pharm Bull (Tokyo). 1998 Sep;46(9):1428-31.
6. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
7. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
8. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
9. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
10. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
11. The lipid handbook with CD-ROM