(+/-)-1-HEPTEN-3-OL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | (+/-)-1-HEPTEN-3-OL |
| CAS number: | 4938-52-7 |
| JECFA number: | 1842 |
| FEMA number: | 4129 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 69 |
| Specs Code: | N |
| Report: | RS 952-JECFA 69/95 |
| Tox Monograph: | FAS 60-JECFA 69/622 |
| Specification: | FAO JECFA Monographs 5/99 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 21057 |
| IUPAC Name | hept-1-en-3-ol |
| InChI | InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3 |
| InChI Key | PZKFYTOLVRCMOA-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(C=C)O |
| Molecular Formula | C7H14O |
| Wikipedia | 1-hepten-3-ol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 114.188 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 59.4 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A C B S g g A I C A A A A A g C A A C B C A A A A A A A g A A A I A A A A A A g A F A I A A Q A A Q A A E g A A A E A G A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 114.104 |
| Exact Mass | 114.104 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9713 |
| Human Intestinal Absorption | HIA+ | 0.9925 |
| Caco-2 Permeability | Caco2+ | 0.7823 |
| P-glycoprotein Substrate | Non-substrate | 0.5984 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8393 |
| Non-inhibitor | 0.9156 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9044 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3584 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7796 |
| CYP450 2D6 Substrate | Non-substrate | 0.8621 |
| CYP450 3A4 Substrate | Non-substrate | 0.6570 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6453 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8902 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9103 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8188 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9156 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7754 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8511 |
| Non-inhibitor | 0.9236 | |
| AMES Toxicity | Non AMES toxic | 0.7161 |
| Carcinogens | Non-carcinogens | 0.5225 |
| Fish Toxicity | High FHMT | 0.9189 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7241 |
| Honey Bee Toxicity | High HBT | 0.7826 |
| Biodegradation | Ready biodegradable | 0.7794 |
| Acute Oral Toxicity | II | 0.7203 |
| Carcinogenicity (Three-class) | Non-required | 0.6991 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2858 | LogS |
| Caco-2 Permeability | 1.5440 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2338 | LD50, mol/kg |
| Fish Toxicity | 0.9322 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6715 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Secondary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Secondary alcohol - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
From ClassyFire