1,1-Dimethyl-2-phenethyl butyrate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1,1-Dimethyl-2-phenethyl butyrate |
| CAS number | 10094-34-5 |
| COE number | 2084 |
| JECFA number | 1656 |
| Flavouring type | substances |
| FL No. | 09.232 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24915 |
| IUPAC Name | (2-methyl-1-phenylpropan-2-yl) butanoate |
| InChI | InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3 |
| InChI Key | SHSGYHAHMQLYRB-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)OC(C)(C)CC1=CC=CC=C1 |
| Molecular Formula | C14H20O2 |
| Wikipedia | dimethyl benzyl carbinyl butyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 220.312 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 215.0 |
| 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 w A A A A A A A A A A A B A A A A G g A A A A A A D E S A m A A y C I A A B A C I A i D S C A A C A A A g A A A I i A E A A I g I I D K A E R C C I A A k w A E I i A e A w O A O 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 | 220.146 |
| Exact Mass | 220.146 |
| XLogP3 | None |
| XLogP3-AA | 3.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9832 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.8063 |
| P-glycoprotein Substrate | Non-substrate | 0.6480 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6896 |
| Inhibitor | 0.5000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8756 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6132 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8559 |
| CYP450 2D6 Substrate | Non-substrate | 0.9108 |
| CYP450 3A4 Substrate | Substrate | 0.5592 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6400 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6275 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8414 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7075 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8695 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7531 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9399 |
| Non-inhibitor | 0.8272 | |
| AMES Toxicity | Non AMES toxic | 0.9517 |
| Carcinogens | Carcinogens | 0.5165 |
| Fish Toxicity | High FHMT | 0.8219 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9983 |
| Honey Bee Toxicity | High HBT | 0.7831 |
| Biodegradation | Not ready biodegradable | 0.5190 |
| Acute Oral Toxicity | III | 0.8121 |
| Carcinogenicity (Three-class) | Warning | 0.5394 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8332 | LogS |
| Caco-2 Permeability | 1.5674 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6753 | LD50, mol/kg |
| Fish Toxicity | 0.9587 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0621 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
From ClassyFire