3-Heptanol
PubChem CID: 11520
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| Compound Synonyms | heptan-3-ol, 3-HEPTANOL, 589-82-2, 3-Hydroxyheptane, Butyl ethyl carbinol, Ethyl butyl carbinol, FEMA No. 3547, (+/-)-3-Heptanol, DL-3-Heptanol, NSC 2586, (R)-heptan-3-ol, 1-Ethyl-1-pentanol, BUTYLETHYLCARBINOL, xi-3-Heptanol, EINECS 209-661-1, 12YBT48HMK, BRN 1719067, AI3-21994, NSC-2586, 3-HEPTANOL [FHFI], DTXSID50862251, 4-01-00-01741 (Beilstein Handbook Reference), 62701-49-9, UNII-12YBT48HMK, 3Hydroxyheptane, Ethylbutylcarbinol, heptanol-3, 3-Heptanol, 1-Ethyl-1-pentanol, 3-Hydroxyheptane, DL-3-Heptanol, NSC 2586, , 3-Heptyl Alcohol, n-Heptan-3-ol, MFCD00004586, Ethyl-n-butylcarbinol, nButyl ethyl carbinol, 3-Heptanol, 99%, 3-Heptanol, >=98%, SCHEMBL26280, CHEMBL452729, WLN: QY4&2, 3-Heptanol, analytical standard, CH3(CH2)3CHOHCH2CH3, DTXCID30811045, NSC2586, CHEBI:179170, 3-HEPTANOL, (+/-)-, NSC88870, LMFA05000483, NSC-88870, AKOS009156766, AS-81603, CS-0137777, H0035, NS00012516, E78220, EN300-6504531, Q4634146, InChI=1/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H, 209-661-1, 40617-58-1 |
|---|---|
| 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 | CCCCCCC))O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Xi-3-heptanol, also known as 3-hydroxyheptane or butyl ethyl carbinol, is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Thus, xi-3-heptanol is considered to be a fatty alcohol lipid molecule. Xi-3-heptanol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Xi-3-heptanol can be found in fruits and herbs and spices, which makes xi-3-heptanol a potential biomarker for the consumption of these food products. Xi-3-heptanol can be found primarily in feces. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 43.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptan-3-ol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | RZKSECIXORKHQS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -1.56 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 1.942 |
| Synonyms | FEMA 3547, 3-Heptanol, 3-Hydroxyheptane, Butyl ethyl carbinol, Butylethylcarbinol, Ethyl butyl carbinol, 3-heptanol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 3-Heptanol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 116.2 |
| 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 | -1.7076648 |
| Inchi | InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3 |
| Smiles | CCCCC(CC)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Secondary alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eruca Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699820 - 4. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all