Dihydrocitronellol
PubChem CID: 7792
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| Compound Synonyms | 3,7-Dimethyloctan-1-ol, 3,7-Dimethyl-1-octanol, 106-21-8, Tetrahydrogeraniol, Dimethyloctanol, Dihydrocitronellol, Pelargol, 1-OCTANOL, 3,7-DIMETHYL-, Geraniol tetrahydride, Perhydrogeraniol, Dimethyl octanol, Geraniol, perhydro-, Citronellol, dihydro-, 2,6-Dimethyl-8-octanol, Geraniol, tetrahydro-, 1-Octanol, dimethyl-, (R)-Dihydrocitronellol, FEMA No. 2391, NSC 18917, 1333-49-9, EINECS 203-374-5, BRN 1719638, DPY9K1927C, DTXSID5044360, AI3-11222, NSC-18917, DTXCID3024360, EC 203-374-5, 1-01-00-00214 (Beilstein Handbook Reference), 1-Octanol, 3,7-dimethyl-, (R)-, 3,7-DIMETHYL-1-OCTANOL, DL-, 3,7-DIMETHYL-1-OCTANOL [FCC], 3,7-DIMETHYL-1-OCTANOL [FHFI], 3,7-DIMETHYL-1-OCTANOL, (+/-)-, 3,?7-?Dimethyl-?1-?octanol, Dimethyloctan-2-ol, 1-Octanol,3,7-dimethyl-, (3S)-, UNII-DPY9K1927C, Perhydro-Geraniol, tetrahydro geraniol, Dihydro-Citronellol, Tetrahydro-Geraniol, dimethyl-1-octanol, EINECS 215-593-3, MFCD00002936, 3,7-dimethyloctanol, 3,7-dimethyloctan-ol, 1-Octanol,7-dimethyl-, 3,7-Dimethyl-octan-1-ol, SCHEMBL27965, (+/-)-3,7-dimethyloctanol, YSZC1729, 3,7-Dimethyl-(R)-1-Octanol, 3,7-Dimethyl-(S)-1-Octanol, CHEMBL3181881, DIHYDROCITRONELLOL [INCI], CHEBI:195928, AAA10621, BAA11760, NSC18917, TCA68098, Tox21_300961, LMFA05000565, MFCD27965646, 3,7-Dimethyl-1-octanol, >=98%, 1-octanol, 3,7-dimethyl-, ( )-, AKOS004905708, 3,7-Dimethyl-(.+/-.)-1-Octanol, CS-W010892, HY-W010176, NCGC00248230-01, NCGC00254863-01, CAS-106-21-8, SY275110, WLN: Q2Y1 & 3Y1 & 1, Tetrahydrogeraniol, 3,7-Dimethyl-1-octanol, DB-080798, 1-Octanol, 3,7-dimethyl-, (.+/-.)-, D1442, NS00005453, 3,7-Dimethyl-1-octanol, >=98%, FCC, FG, E77185, EN300-7698205, Q27276531, 203-374-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids, Fatty alcohols |
| Deep Smiles | OCCCCCCCC)C)))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Description | Dihydrocitronellol, also known as 3,7-dimethyloctan-1-ol or tetrahydrogeraniol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, dihydrocitronellol is considered to be a fatty alcohol lipid molecule. Dihydrocitronellol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Dihydrocitronellol is an aldehydic, bitter, and citrus tasting compound found in lemon, which makes dihydrocitronellol a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 78.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethyloctan-1-ol |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRNCMAKCNVRZFX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3,7-Dimethyl-1-octanol, Dihydrocitronellol, FEMA 2391, Perhydrogeraniol, Tetrahydrogeraniol, 3,7-Dimethyloctan-1-ol, titanium salt, 2,6-Dimethyl-8-octanol, 3,7-Dimethyl-(.+/-.)-1-octanol, 3,7-Dimethyl-(R)-1-octanol, 3,7-Dimethyl-(S)-1-octanol, 3,7-Dimethyloctan-1-ol, dihydro-Citronellol, Dimethyl octanol, Dimethyl-1-octanol, Dimethyloctan-2-ol, Dimethyloctanol, Geraniol tetrahydride, Pelargol, perhydro-Geraniol, S-3,7-Dimethyl-1-octanol, tetrahydro-Geraniol, dihydro citronellol, dihydrocitronellol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | Dihydrocitronellol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 158.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 158.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.724867 |
| Inchi | InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3 |
| Smiles | CC(C)CCCC(C)CCO |
| Np Classifier Biosynthetic Pathway | Fatty acids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohols |
| Np Classifier Superclass | Fatty acyls, Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 2. Outgoing r'ship
FOUND_INto/from Arnica Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 5. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643343 - 7. Outgoing r'ship
FOUND_INto/from Trianthema Portulacastrum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1205523