trans-2-HEXENYL BUTYRATE
PubChem CID: 5352461
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| Compound Synonyms | trans-2-Hexenyl butyrate, 53398-83-7, (E)-2-Hexenyl butyrate, [(E)-hex-2-enyl] butanoate, (E)-Hex-2-enyl butyrate, 2-Hexenyl butyrate, (2E)-, 2-hexenyl butanoate, Butanoic acid, 2-hexenyl ester, (E)-, trans-2-hexenyl butanoate, Butanoic acid, (2E)-2-hexen-1-yl ester, (2E)-2-Hexenyl butyrate, Butanoic acid, (2E)-2-hexenyl ester, Z60BMY964J, EINECS 258-515-3, (E)-2-Hexenyl butanoate, trans-2-Hexenyl n-butyrate, (2E)-Hexen-1-yl butyrate, n-Butyric acid trans-2-hexen-1-yl ester, AI3-35967, (E)-Hex-2-en-1-yl butyrate, FEMA NO. 3926, WE(6:1(2E)/4:0), (E)-2-Hexen-1-ol, butanoate, DTXSID90886052, (E)-2-HEXENYL BUTYRATE [FHFI], ((E)-hex-2-enyl) butanoate, Butyric Acid trans-2-Hexenyl Ester, UNII-Z60BMY964J, (2E)-hex-2-en-1-yl butanoate, MFCD00036546, (E)Hexenyl butanoate, (E)2Hexenyl butyrate, (E)Hex2enyl butyrate, (E)-Hexenyl butanoate, trans 2Hexenyl butanoate, (Z)-2-Hexenyl butanoate, trans-2-HEXENYLBUTYRATE, SCHEMBL873581, SCHEMBL873582, (E)-Hex-2-en-1-ylbutyrate, FEMA 3926, DTXCID30909976, CHEBI:180204, PCGACKLJNBBQGM-UHFFFAOYSA-N, 2-Hexenyl butanoate, isomer # 1, 2-Hexenyl Ester(z)-Butanoic Acid, Butanoic acid, (2E)2hexenyl ester, Butanoic acid, (2E)2hexen1yl ester, Butanoic acid, 2hexenyl ester, (E), LMFA07010585, HY-W150112, LS-13873, B1075, CS-0206600, NS00012573, D88749, trans-2-Hexenyl butyrate, >=96%, stabilized, FG, Q27295045, 258-515-3, InChI=1/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6 |
|---|---|
| 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 | CCC/C=C/COC=O)CCC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring agent. 2-Hexenyl butanoate is found in highbush blueberry. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 139.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-hex-2-enyl] butanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Inchi Key | PCGACKLJNBBQGM-VOTSOKGWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | (2E)-2-Hexenyl butyrate, (E)-2-Hexen-1-ol, butanoate, (E)-2-hexenyl butanoate, (E)-2-hexenyl butyrate, 2-Hexenyl butanoate, 2-Hexenyl ester(Z)-butanoic acid, Butanoic Acid, 2-hexenyl Ester, (z)-, FEMA 3926, trans-2-Hexenyl butanoate, trans-2-Hexenyl butyrate, trans-2-Hexenyl n-butyrate, trans-2-HEXENYLBUTYRATE, 2-Hexenyl butanoic acid, (e)-2-Hexen-1-ol, butanoate, (e)-2-Hexenyl butanoate, (e)-2-Hexenyl butyrate, trans-2-Hexenyl N-butyrate, (e)-2-Hexenyl butyric acid, (3-alpha,4-beta-)-3-Acetoxyscirpene-4,15-diol, 11'-Hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetic acid, (e)-2-hexenyl butyrate, trans-2-hexenyl butyrate |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, COC(C)=O |
| Compound Name | trans-2-HEXENYL BUTYRATE |
| Kingdom | Organic compounds |
| 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 |
| Inchi | InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+ |
| Smiles | CCC/C=C/COC(=O)CCC |
| 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 Capillipedium Parviflorum (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Cotinus Coggygria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1149 - 3. Outgoing r'ship
FOUND_INto/from Cymbopogon Flexuosus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701160 - 4. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128 - 5. Outgoing r'ship
FOUND_INto/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699686 - 6. Outgoing r'ship
FOUND_INto/from Vaccinium Corymbosum (Plant) Rel Props:Source_db:fooddb_chem_all