Isopentyl acetate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Isopentyl acetate |
| CAS number | 123-92-2 |
| COE number | 214 |
| JECFA number | 43 |
| Flavouring type | substances |
| FL No. | 09.024 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 31276 |
| IUPAC Name | 3-methylbutyl acetate |
| InChI | InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3 |
| InChI Key | MLFHJEHSLIIPHL-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCOC(=O)C |
| Molecular Formula | C7H14O2 |
| Wikipedia | isoamyl acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 130.187 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 86.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A I A A C Q C 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 C A A A E A A A A A A 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 | 130.099 |
| Exact Mass | 130.099 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9889 |
| Human Intestinal Absorption | HIA+ | 0.9854 |
| Caco-2 Permeability | Caco2+ | 0.7460 |
| P-glycoprotein Substrate | Non-substrate | 0.7544 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9166 |
| Non-inhibitor | 0.9131 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8745 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7057 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8269 |
| CYP450 2D6 Substrate | Non-substrate | 0.8833 |
| CYP450 3A4 Substrate | Non-substrate | 0.5363 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7497 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9331 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9600 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9397 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9784 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9400 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9659 |
| Non-inhibitor | 0.9312 | |
| AMES Toxicity | Non AMES toxic | 0.9162 |
| Carcinogens | Carcinogens | 0.6132 |
| Fish Toxicity | High FHMT | 0.6393 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6472 |
| Honey Bee Toxicity | High HBT | 0.7870 |
| Biodegradation | Ready biodegradable | 0.9179 |
| Acute Oral Toxicity | III | 0.5591 |
| Carcinogenicity (Three-class) | Non-required | 0.5636 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8922 | LogS |
| Caco-2 Permeability | 1.4496 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2866 | LD50, mol/kg |
| Fish Toxicity | 1.2432 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2260 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | |
|---|---|
| Mechanism of Toxicity | |
| Metabolism | |
| Toxicity Values | |
| Lethal Dose | |
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
| Minimum Risk Level | |
| Health Effects | |
| Treatment | |
| Reference |
|
From T3DB
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Carboxylic acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). |
From ClassyFire
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Nuclear receptor that binds and is activated by variety of endogenous and xenobiotic compounds. Transcription factor that activates the transcription of multiple genes involved in the metabolism and secretion of potentially harmful xenobiotics, drugs and endogenous compounds. Activated by the antibiotic rifampicin and various plant metabolites, such as hyperforin, guggulipid, colupulone, and isoflavones. Response to specific ligands is species-specific. Activated by naturally occurring steroids, such as pregnenolone and progesterone. Binds to a response element in the promoters of the CYP3A4 and ABCB1/MDR1 genes.
- Gene Name:
- NR1I2
- Uniprot ID:
- O75469
- Molecular Weight:
- 49761.245 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Steroid hydroxylase activity
- Specific Function:
- Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
- Gene Name:
- CYP2C9
- Uniprot ID:
- P11712
- Molecular Weight:
- 55627.365 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
From T3DB