2-Methylbutyl-3-methyl-2-butenoate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
Chemical name | 2-Methylbutyl-3-methyl-2-butenoate |
CAS number | 97890-13-6 |
Flavouring type | substances |
FL No. | 09.942 |
Mixture | No |
Purity of the named substance at least 95% unless otherwise specified | |
Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF2D Structure | |
CID | 113425 |
IUPAC Name | 2-methylbutyl 3-methylbut-2-enoate |
InChI | InChI=1S/C10H18O2/c1-5-9(4)7-12-10(11)6-8(2)3/h6,9H,5,7H2,1-4H3 |
InChI Key | CEVOEEDUEYZGMY-UHFFFAOYSA-N |
Canonical SMILES | CCC(C)COC(=O)C=C(C)C |
Molecular Formula | C10H18O2 |
Wikipedia | 2-methylbutyl 3-methyl-2-butenoate |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 170.252 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 5 |
Complexity | 167.0 |
CACTVS Substructure Key Fingerprint | A A A D c e B w M 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 A A A A D Q C g g A I C C A A A B A C I A i D S C A A A A A A A A A A A C A A A A E A A B A A A I Q A C E A A E A A A A I Q A A A A A 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 = = |
Topological Polar Surface Area | 26.3 |
Monoisotopic Mass | 170.131 |
Exact Mass | 170.131 |
XLogP3 | None |
XLogP3-AA | 3.2 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 12 |
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+ | 0.9243 |
Human Intestinal Absorption | HIA+ | 1.0000 |
Caco-2 Permeability | Caco2+ | 0.6850 |
P-glycoprotein Substrate | Non-substrate | 0.6407 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.7243 |
Non-inhibitor | 0.8486 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.9119 |
Distribution | ||
Subcellular localization | Mitochondria | 0.6060 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8630 |
CYP450 2D6 Substrate | Non-substrate | 0.8889 |
CYP450 3A4 Substrate | Non-substrate | 0.5483 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.7869 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.8929 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9230 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.8799 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9643 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6602 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9756 |
Non-inhibitor | 0.9537 | |
AMES Toxicity | Non AMES toxic | 0.8574 |
Carcinogens | Carcinogens | 0.7300 |
Fish Toxicity | High FHMT | 0.9414 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.9729 |
Honey Bee Toxicity | High HBT | 0.9022 |
Biodegradation | Ready biodegradable | 0.9563 |
Acute Oral Toxicity | IV | 0.5463 |
Carcinogenicity (Three-class) | Non-required | 0.4955 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -1.6781 | LogS |
Caco-2 Permeability | 1.3998 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.1549 | LD50, mol/kg |
Fish Toxicity | 0.9124 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 0.0921 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
Kingdom | Organic compounds |
---|---|
Superclass | Lipids and lipid-like molecules |
Class | Fatty Acyls |
Subclass | Fatty acid esters |
Intermediate Tree Nodes | Not available |
Direct Parent | Fatty acid esters |
Alternative Parents | |
Molecular Framework | Aliphatic acyclic compounds |
Substituents | Fatty acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire