3-Hexenyl butyrate, (3Z)-
PubChem CID: 5352438
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| Compound Synonyms | cis-3-Hexenyl butyrate, 16491-36-4, (Z)-3-hexenyl butyrate, (Z)-Hex-3-en-1-yl butyrate, (Z)-Hex-3-enyl butyrate, [(Z)-hex-3-enyl] butanoate, Butanoic acid, (3Z)-3-hexen-1-yl ester, cis-3-Hexen-1-yl butyrate, Butanoic acid, 3-hexenyl ester, (Z)-, cis-Butyric acid, 3-hexenyl ester, Butyric acid, 3-hexenyl ester, (Z)-, beta,gamma-Hexenyl butyrate, 3-Hexenyl butanoate, cis-, 3Z-Hexenyl butyrate, 3-Hexenyl butyrate, (Z)-, 3-Hexenyl butanoate, (Z)-, 3-Hexenyl butyrate, (3Z)-, FEMA No. 3402, Butanoic acid, (3Z)-3-hexenyl ester, cis-3-hexenyl butanoate, cis-3-hexenyl n-butyrate, 3-Hexenyl butyrate, cis-, (3Z)-3-Hexenyl butyrate, n-Butyric acid cis-3-hexen-1-yl ester, 3Z-Hexenyl butanoate, cis-3-Hexenyl butyrate (natural), 3(Z)-Hexenyl butanoate, Hexenyl butanoate (3Z), cis-Hex-3-enyl butyrate, EINECS 240-553-7, cis-Hex-3-enyl butanoate, (Z)-3-hexenyl butanoate, Hex-3(Z)-enyl butanoate, (Z)-Hex-3-enyl butanoate, AI3-33202, (Z)-3-Hexen-1-yl butanoate, DTXSID6051772, O47B839622, (Z)-3-Hexen-1-ol, butanoate, Butanoic acid, (Z)-3-hexenyl ester, CIS-HEX-3-EN-1-YL BUTYRATE, (Z)-3-HEXEN-1-OL BUTANOATE, CIS-3-HEXENYL BUTYRATE [FHFI], (Z)-3-HEXENYL BUTYRATE [FCC], 3-HEXEN-1-YL BUTYRATE, (Z)-, WE(6:1(3Z)/4:0), ((Z)-hex-3-enyl) butanoate, UNII-O47B839622, MFCD00036540, is-3-Hexenyl n-butyrate, Butanoate(Z)-3-Hexen-1-ol, SCHEMBL309026, DTXCID5030327, FEMA 3402, 3-Hexenyl ester(Z)-Butyric acid, CHEBI:176779, 3-Hexenyl ester(Z)-Butanoic acid, 3-Hexen-1-ol, butanoate, (Z)-, RAA49136, LMFA07010593, AKOS016009844, cis-3-Hexenyl butyrate, >=98%, FG, CS-11311, DB-020528, CS-0153942, NS00012572, cis-3-Hexenyl butyrate, natural, >=95%, FG, D70216, Q27285310, 240-553-7 |
|---|---|
| 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 | CC/C=CCCOC=O)CCC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of aroma from Ceylon teaand is also present in orange peel oil, lovage root and many fruits, e.g. feijoa fruit, nectarine, strawberry, guava, Chinese quince. Flavouring ingredient. cis-3-Hexenyl butyrate is found in many foods, some of which are tea, safflower, fruits, and citrus. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 139.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-hex-3-enyl] butanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZCHOPXVYTWUHDS-WAYWQWQTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -3.254 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.623 |
| Synonyms | (3Z)-3-Hexenyl butyrate, (Z)-3-Hexen-1-ol, butanoate, (Z)-3-Hexen-1-yl butanoate, (Z)-3-hexenyl butanoate, (Z)-3-hexenyl butyrate, (Z)-Hex-3-enyl butanoate, (Z)-hex-3-enyl butyrate, 3-Hexen-1-ol, butanoate, (Z)-, 3-Hexenyl butanoate, (Z)-, 3-Hexenyl butanoate, cis-, 3-hexenyl Butyrate, 3-Hexenyl butyrate, (Z)-, 3-Hexenyl butyrate, cis-, 3-Hexenyl ester(Z)-butanoic acid, 3-Hexenyl ester(Z)-butyric acid, 3(Z)-hexenyl butanoate, Beta,gamma-hexenyl butyrate, Butanoate(Z)-3-hexen-1-ol, Butanoic acid, (3Z)-3-hexen-1-yl ester, Butanoic acid, (3Z)-3-hexenyl ester, Butanoic acid, (Z)-3-hexenyl ester, Butanoic acid, 3-hexenyl ester, (Z)-, Butyric acid, 3-hexenyl ester, (Z)-, cis-3-Hexen-1-yl butyrate, cis-3-hexenyl butanoate, cis-3-Hexenyl butyrate, cis-3-Hexenyl n-butyrate, cis-Butyric Acid, 3-hexenyl ester, cis-Hex-3-enyl butanoate, cis-Hex-3-enyl butyrate, FEMA 3402, Hex-3(Z)-enyl butanoate, Hexenyl butanoate (3Z), is-3-Hexenyl n-butyrate, cis-3-Hexenyl butyric acid, (Z)-3-Hexenyl butanoate, (Z)-3-Hexenyl butyrate, (Z)-Hex-3-enyl butyrate, 3(Z)-Hexenyl butanoate, 3-Hexenyl butyrate, beta,gamma-Hexenyl butyrate, cis-3-Hexenyl butanoate, cis-3-Hexenyl N-butyrate, cis-Butyric acid, 3-hexenyl ester, Is-3-hexenyl N-butyrate, 3Z-Hexenyl butyric acid, (z)-3-hexenyl butyrate*, (z)-3-hexenyl-butanoate, cis-3-hexenyl butyrate, cis-hex-3-enyl butyrate |
| Substituent Name | Fatty acid ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, COC(C)=O |
| Compound Name | 3-Hexenyl butyrate, (3Z)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.1408624 |
| Inchi | InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5- |
| Smiles | CCCC(=O)OCC/C=C\CC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| 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 Arachis Hypogaea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.961039 - 3. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Reference:ISBN:9788172362300 - 5. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Lippia Alba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1486232 - 7. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 8. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697755