3-Hexenyl propionate, (3Z)-
PubChem CID: 5365049
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| Compound Synonyms | cis-3-Hexenyl propionate, 33467-74-2, (Z)-Hex-3-en-1-yl propionate, (Z)-3-Hexenyl propionate, (3Z)-Hex-3-en-1-yl propanoate, cis-beta-Hexenyl propionate, (Z)-Hex-3-enyl propionate, cis-3-Hexenyl propanoate, 3-Hexen-1-ol, propanoate, (Z)-, 3-Hexen-1-ol, propionate, (Z)-, beta,gamma-Hexenyl propanoate, [(Z)-hex-3-enyl] propanoate, 3-Hexen-1-ol, propanoate, (3Z)-, 3-Hexenyl propanoate, cis-, 3-Hexenyl propionate, 3-Hexenyl propionate, cis-, 3-Hexenyl propionate, (3Z)-, cis-3-Hexenyl propionate (natural), EINECS 251-533-2, (3Z)-3-Hexenyl propionate, BRN 2076059, (z)-3-hexen-1-yl propionate, Q6QY6N22M3, 3-Hexen-1-ol, 1-propanoate, (3Z)-, DTXSID6047579, AI3-35963, (Z)-3-Hexenyl propanoate, cis-3-Hexenyl n-propionate, Propionic acid cis-3-hexen-1-yl ester, DTXCID4027579, FEMA NO. 3933, (Z)-3-Hexen-1-ol, propanoate, Propionic acid cis-3-hexenyl ester, HEXENYL PROPIONATE, CIS-3-, FEMA NO. 3778, 3Z-, Propanoic acid, (Z)-3-hexenyl ester, CIS-HEX-3-EN-1-YL PROPANOATE, (Z)-3-HEXENYL PROPIONATE [FHFI], MFCD00036534, UNII-Q6QY6N22M3, 3Z-Hexenyl Propanoate, is-3-Hexenyl n-propionate, (cis)-3-Hexenyl propionate, , cis, -3-Hexenyl propionate, Cis-beta -hexenyl propionate, cis-.beta.-Hexenyl propionate, SCHEMBL649880, Propanoate(Z)-3-Hexen-1-ol, Propionate(Z)-3-Hexen-1-ol, CHEMBL3188009, Propanoate(3Z)-3-Hexen-1-ol, FEMA 3933, CHEBI:171745, 1-Propanoate(3Z)-3-Hexen-1-ol, Tox21_303627, AKOS016009688, CS-W018001, .beta.,.gamma.-Hexenyl propanoate, cis, NCGC00256830-01, AS-59341, CAS-33467-74-2, NS00012590, beta ,laquo gammaRaquo -hexenyl propanoate, cis, E78337, cis-3-Hexenyl propionate, >=97%, stabilized, FG, Q27287066 |
|---|---|
| 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 | CC/C=CCCOC=O)CC |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Cis-3-hexenyl propanoate is a member of the class of compounds known as carboxylic acid esters. Carboxylic acid esters 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). Cis-3-hexenyl propanoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cis-3-hexenyl propanoate is an apple, fresh, and fruity tasting compound found in fruits, herbs and spices, and tea, which makes cis-3-hexenyl propanoate a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-hex-3-enyl] propanoate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.4 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LGTLDEUQCOJGFP-WAYWQWQTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.841 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.881 |
| Synonyms | cis-3-Hexenyl propanoic acid, (3Z)-3-Hexenyl propionate, (Z)-3-Hexen-1-ol, propanoate, (Z)-3-Hexenyl propanoate, (Z)-3-Hexenyl propionate, (Z)-Hex-3-enyl propionate, 1-Propanoate(3Z)-3-hexen-1-ol, 3-Hexenyl propionate, beta ,Laquo gammaraquo -hexenyl propanoate, cis, beta,gamma-Hexenyl propanoate, cis-3-Hexenyl N-propionate, cis-3-Hexenyl propionate, cis-beta -Hexenyl propionate, cis-beta-Hexenyl propionate, FEMA 3933, Is-3-hexenyl N-propionate, Propanoate(3Z)-3-hexen-1-ol, Propanoate(Z)-3-hexen-1-ol, Propanoic acid, (Z)-3-hexenyl ester, Propionate(Z)-3-hexen-1-ol, Propionic acid cis-3-hexenyl ester, (3Z)-Hex-3-en-1-yl propanoic acid, Hex-cis-3-enyl propionic acid, (z)-3-hexenyl propionate |
| Esol Class | Very soluble |
| Functional Groups | C/C=CC, COC(C)=O |
| Compound Name | 3-Hexenyl propionate, (3Z)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 156.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 156.22 |
| 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 | -1.8993950000000002 |
| Inchi | InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5- |
| Smiles | CC/C=C\CCOC(=O)CC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Camellia Saluenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pistacia Terebinthus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699121