Allyl butyrate
PubChem CID: 16324
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| Compound Synonyms | Allyl butyrate, Allyl butanoate, 2051-78-7, Allyl n-butyrate, 2-Propenyl butanoate, prop-2-enyl butanoate, Vinyl carbinyl butyrate, Butanoic acid, 2-propenyl ester, BUTYRIC ACID, ALLYL ESTER, 2-Propen-1-yl butanoate, Allylester kyseliny maselne, FEMA No. 2021, prop-2-en-1-yl butanoate, Butanoic acid, 2-propen-1-yl ester, UNII-DH3T4NN0KO, DH3T4NN0KO, AllOCOPr, Allylester kyseliny maselne [Czech], EINECS 218-129-8, NSC 18600, BRN 1751642, AI3-36006, MFCD00009395, NSC-18600, ALLYL BUTYRATE [FHFI], ALLYL BUTYRATE [USP-RS], DTXSID0047666, 4-02-00-00793 (Beilstein Handbook Reference), ALLYL BUTYRATE (USP-RS), Allyl butyrate, 99%, SCHEMBL263508, WLN: 3VO2U1, Allyl butyrate, >=98%, FG, butanoic acid prop-2-enyl ester, CHEMBL2229584, DTXCID8027666, FEMA 2021, CHEBI:169062, NSC18600, LMFA07010776, AKOS017343231, DB-045261, NS00011938, Q11644419, Allyl butyrate, United States Pharmacopeia (USP) Reference Standard, 218-129-8 |
|---|---|
| Ghose Rule | False |
| 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 | CCCC=O)OCC=C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Description | Fruit flavouring ingredient |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 97.1 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | prop-2-enyl butanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O2 |
| Inchi Key | RMZIOVJHUJAAEY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Liquid |
| Synonyms | 2-Propen-1-yl butanoate, 2-propenyl butanoate, Allocopr, Allyl butanoate, Allyl butyrate, Allyl n-butyrate, Allylester kyseliny maselne, Butanoic acid, 2-propen-1-yl ester, Butanoic acid, 2-propenyl ester, Butyric acid, allyl ester, FEMA 2021, Vinyl carbinyl butyrate, Allyl butyric acid, 2-Propenyl butanoate, Allyl N-butyrate, allyl butanoate |
| Esol Class | Very soluble |
| Functional Groups | C=CC, COC(C)=O |
| Compound Name | Allyl butyrate |
| Kingdom | Organic compounds |
| Exact Mass | 128.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 128.169 |
| 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 |
| Inchi | InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3 |
| Smiles | CCCC(=O)OCC=C |
| 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 Aquilaria Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700468 - 2. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643343