3,5,5-Trimethyl-1-hexanol
PubChem CID: 18938
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3,5,5-Trimethylhexan-1-ol, 3,5,5-Trimethyl-1-hexanol, 3452-97-9, Nonylol, 3,5,5-Trimethylhexanol, 1-Hexanol, 3,5,5-trimethyl-, i-Nonyl alcohol, 3,5,5-Trimethylhexyl alcohol, 3,5,5-trimethyl hexanol, Trimethylhexyl alcohol, Caswell No. 892A, FEMA No. 3324, UNII-O5KUD6I57K, O5KUD6I57K, DTXSID7029661, EINECS 222-376-7, NSC 83151, NSC 97226, NSC-83151, NSC-97226, EPA Pesticide Chemical Code 492200, 3,5,5-Trimethyl n-hexanol, AI3-22142, DTXCID309661, EC 222-376-7, 3,5-Trimethylhexanol, 3,5,5-TRIMETHYL-1-HEXANOL [FHFI], 3,5-Trimethyl-1-hexanol, 1-Hexanol,5,5-trimethyl-, CAS-3452-97-9, iNonyl alcohol, MFCD00036138, (+/-)-3,5,5-Trimethyl-1-hexanol, Alphao 920, 3,5,5Trimethylhexanol, 3,5,5Trimethyl hexanol, 3,5,5Trimethylhexan1ol, 3,5,5Trimethylhexane1ol, 3,5,5 trimethyl hexanol, 1Hexanol, 3,5,5trimethyl, NCIOpen2_001207, SCHEMBL21394, 3,5,5-Trimethylhexylalcohol, 3,5,5Trimethylhexyl alcohol, 3.5.5-Trimethyl-1-hexanol, 3,5,5-Trimethyl-hexan-1-ol, CHEMBL3187919, CHEBI:178388, 3,5,5Trimethylhexane1ol (French), NSC83151, NSC97226, Tox21_202260, Tox21_303600, LMFA05000625, AKOS009156969, DS-6469, 3,5,5-Trimethyl-1-hexanol, >=85%, NCGC00249200-01, NCGC00257325-01, NCGC00259809-01, CS-0154047, NS00002021, T0596, E77234, 3,5,5-Trimethyl-1-hexanol, technical grade, 85%, Q2091382 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 10.0 |
| Description | (±)-3,5,5-trimethyl-1-hexanol 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, (±)-3,5,5-trimethyl-1-hexanol is considered to be a fatty alcohol lipid molecule (±)-3,5,5-trimethyl-1-hexanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Within the cell, (±)-3,5,5-trimethyl-1-hexanol is primarily located in the membrane (predicted from logP). It can also be found in the extracellular space. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 81.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,5-trimethylhexan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C9H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BODRLKRKPXBDBN-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.152 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.212 |
| Synonyms | 3,5,5-Trimethyl N-hexanol, 3,5,5-Trimethylhexan-1-ol, 3,5,5-Trimethylhexanol, 3,5,5-Trimethylhexyl alcohol, FEMA 3324 |
| Compound Name | 3,5,5-Trimethyl-1-hexanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 144.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 144.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3351996 |
| Inchi | InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3 |
| Smiles | CC(CCO)CC(C)(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Saluenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rosa Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all