Isoamyl valerate
PubChem CID: 74901
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| Compound Synonyms | Isoamyl valerate, 2050-09-1, 3-Methylbutyl pentanoate, Isopentyl valerate, Isopentyl pentanoate, Pentanoic acid, 3-methylbutyl ester, 3-Methylbutyl valerate, Valeric acid, 3-methylbutyl ester, iso-Amyl N-valerate, 7HQJ459H95, NSC-7006, ISOAMYL N-VALERATE, DTXSID70174484, ISOPENTYL ALCOHOL, VALERATE, NSC 7006, EINECS 218-081-8, VALERIC ACID, ISOPENTYL ESTER, 3-METHYL-1-BUTYL N-VALERATE, AI3-24391, Valeric Acid Isoamyl Ester, Irishmoss, MFCD00085198, Isopentyl pentanoate #, starbld0016507, Isopentyl valerate, 8CI, Valeric Acid Isopentyl Ester, UNII-7HQJ459H95, 3-Methylbutyl pentanoate, 9CI, SCHEMBL1305063, (3-methyl-1-butyl) pentanoate, DTXCID1096975, NSC7006, CHEBI:179541, LMFA07010762, AKOS028108467, DB-252535, I0897, NS00012667, D91212, Q27268318, 218-081-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCC=O)OCCCC)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | Found in various fruits and cider |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 119.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutyl pentanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UBLAMKHIFZBBSS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -3.598 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.761 |
| Synonyms | 3-Methylbutyl pentanoate, 9CI, Iso-amyl n-valerate, Isoamyl valerate, Isopentyl pentanoate, Isopentyl valerate, 8CI, Valeric acid, 3-methylbutyl ester, 3-Methylbutyl pentanoic acid, 3-Methylbutyl pentanoate, 9ci, iso-Amyl N-valerate, Isopentyl valerate, 8ci, isoamyl valerate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isoamyl valerate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.4431615999999994 |
| Inchi | InChI=1S/C10H20O2/c1-4-5-6-10(11)12-8-7-9(2)3/h9H,4-8H2,1-3H3 |
| Smiles | CCCCC(=O)OCCC(C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Ammi Visnaga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643593 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Catha Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Microtheca (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935061 - 5. Outgoing r'ship
FOUND_INto/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712031 - 6. Outgoing r'ship
FOUND_INto/from Rosa Alba (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070405 - 7. Outgoing r'ship
FOUND_INto/from Rosa Centifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070405