6-Methyl-1-heptanol
PubChem CID: 15450
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| Compound Synonyms | 6-METHYL-1-HEPTANOL, 1653-40-3, 6-METHYLHEPTAN-1-OL, Isooctanol, 1-Heptanol, 6-methyl-, ISOOCTYL ALCOHOL, 26952-21-6, 6-Methylheptanol, 6-Methylheptanol (90per cent), 6-methyl-heptan-1-ol, MFCD00060842, 6-Methylheptanol (90%), IJF7D6C38T, 91994-92-2, 6-Methyl-1-heptyl Alcohol (unlabelled), METHYL HEPTANOL, UNII-IJF7D6C38T, isooctanols, EINECS 271-231-4, EINECS 271-361-1, 40742-11-8, EC 271-231-4, SCHEMBL26877, MHN, QSPL 119, CHEBI:44009, DTXSID50872375, EINECS 255-061-8, STL453649, AKOS006273543, Titanium(4+) 6-methylheptan-1-olate, FM25849, AS-44335, DA-36043, DB-254971, CS-0210352, NS00008167, A10851, EN300-219548, Q27280756, Z1198149583 |
|---|---|
| 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 | Fatty alcohols |
| Deep Smiles | OCCCCCCC)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 50.5 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methylheptan-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWDBEAQIHAEVLV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -2.247 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.679 |
| Synonyms | 6-methyl heptanol, isooctanol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | 6-Methyl-1-heptanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 130.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 130.229 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.0940322 |
| Inchi | InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3 |
| Smiles | CC(C)CCCCCO |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Decalepis Hamiltonii (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200101/02)16:1<27::aid-ffj937>3.0.co;2-f - 2. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700653 - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all