3-Methyl-1-pentanol
PubChem CID: 11508
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| Compound Synonyms | 3-METHYL-1-PENTANOL, 3-Methylpentan-1-ol, 589-35-5, 3-Methylpentanol, 2-Ethyl-4-butanol, 3-Ethyl-1-butanol, 1-Pentanol, 3-methyl-, 3-Ethylbutanol, FEMA No. 3762, UNII-N8W93SI0FS, N8W93SI0FS, MFCD00002937, (+/-)-3-methyl-1-pentanol, NSC 9466, NSC-9466, EINECS 209-644-9, AI3-38563, CHEBI:87381, DTXSID20862248, (DL)-3-METHYLPENTYL ALCOHOL, 20281-83-8, NSC9466, 3-methyl pentanol, 3-methyl pentan-1-ol, 3-Methyl-pentan-1-ol, SCHEMBL14990, 3-Methyl-1-pentanol, 99%, SCHEMBL8988208, DTXCID50811042, 3-Methyl-(.+/-.)-1-Pentanol, LMFA05000111, 3-Methyl-1-pentanol, >=99%, FG, AKOS009156537, SB83830, 1-Pentanol, 3-methyl-, (.+/-.)-, BS-23125, SY061820, DB-050838, CS-0204814, M0600, NS00012960, D91364, EN300-140256, Q3278324 |
|---|---|
| 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 | OCCCCC))C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Description | (±)-3-methyl-1-pentanol, also known as 3-ethylbutanol or 3-methyl-(.+/-.)-1-pentanol, is a member of the class of compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, (±)-3-methyl-1-pentanol is considered to be a fatty alcohol lipid molecule (±)-3-methyl-1-pentanol is soluble (in water) and an extremely weak acidic compound (based on its pKa). (±)-3-methyl-1-pentanol can be found primarily in feces. Within the cell, (±)-3-methyl-1-pentanol is primarily located in the cytoplasm. It can also be found in the extracellular space (±)-3-methyl-1-pentanol exists in all eukaryotes, ranging from yeast to humans. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 35.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylpentan-1-ol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWTBVKIGCDZRPL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -1.169 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.38 |
| Synonyms | FEMA 3762, 3-Ethylbutanol, 2-Ethyl-4-butanol, 3-Ethyl-1-butanol, 3-Methyl-(.+/-.)-1-pentanol, 3-Methyl-1-pentanol, 3-Methylpentan-1-ol, 3-Methylpentanol, 3-methyl-1-pentanol, 3-methylpentanol, pentan-1-ol,3-methyl |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 3-Methyl-1-pentanol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 102.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 102.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 102.17 |
| 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 | -1.3905973999999999 |
| Inchi | InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3 |
| Smiles | CCC(C)CCO |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Primary alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chimonanthus Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cinnamomum Sulphuratum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701108 - 5. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477 - 6. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9780896038776 - 7. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700063 - 9. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643360 - 10. Outgoing r'ship
FOUND_INto/from Rosa Gallica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643794 - 11. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all