Hexenyl isobutanoate, (3Z)-
PubChem CID: 5352539
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| Compound Synonyms | cis-3-Hexenyl isobutyrate, 41519-23-7, (Z)-Hex-3-en-1-yl isobutyrate, 3-Hexenyl isobutanoate, 3Z-Hexenyl isobutyrate, (3Z)-Hex-3-en-1-yl 2-methylpropanoate, 3-Hexenyl 2-methypropanoate, ENT 33348, Hexenyl isobutanoate, (3Z)-, beta,gamma-Hexenyl isobutanoate, [(Z)-hex-3-enyl] 2-methylpropanoate, Propanoic acid, 2-methyl-, (3Z)-3-hexenyl ester, cis-3-Hexenyl iso-butyrate, Propanoic acid, 2-methyl-, 3-hexenyl ester, (Z)-, EINECS 255-424-0, EINECS 260-993-3, (z)-3-hexen-1-yl isobutyrate, DTXSID0047585, AI3-33348, (Z)-2-Methylpropanoic acid 3-hexenyl ester, Propanoic acid, 2-methyl-, 3-hexenyl ester, R84N0RD251, (z)-3-hexenylisobutyrate, (Z)-3-Hexenyl isobutyrate, BRN 1759547, Isobutyric acid cis-3-hexen-1-yl ester, Propanoic acid, 2-methyl-, (3Z)-3-hexen-1-yl ester, DTXCID8027585, FEMA NO. 3929, Propanoic aicd, 2-methyl-, 3-hexenyl ester, 3-HEXENYL ISOBUTYRATE, CIS-, (Z)-3-HEXENYL ISOBUTYRATE [FHFI], WE(6:1(3Z)/3:0(2Me)), 3-02-00-00651 (Beilstein Handbook Reference), 57859-47-9, (3Z)-hexenyl isobutanoate, UNII-R84N0RD251, MFCD00036529, cis-3-Hexenyl i-butyrate, , cis, -3-Hexenyl isobutyrate, SCHEMBL112642, CHEMBL3183445, FEMA 3929, OSMAJVWUIUORGC-WAYWQWQTSA-, CHEBI:180215, Tox21_302630, .beta.,.gamma.-Hexenyl isobutanoate, Isobutyric Acid cis-3-Hexenyl Ester, LMFA07010643, AKOS027320466, (3Z)-3-Hexenyl 2-methylpropanoate #, CS-W017693, NCGC00256804-01, AS-59730, CAS-41519-23-7, B1035, NS00012581, D88737, cis-3-Hexenyl isobutyrate, >=98%, stabilized, FG, Q27287956, InChI=1/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5- |
|---|---|
| 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)CC)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Found in spearmint oil. Flavouring ingredient |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| 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] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.9 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OSMAJVWUIUORGC-WAYWQWQTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -2.997 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.365 |
| Synonyms | cis-3-Hexenyl isobutyrate, FEMA 3929, cis-3-Hexenyl isobutyric acid, 3Z-Hexenyl isobutyric acid, (2)-3-hexenylisobutyrate, cis-3-hexenyl isobutyrate, cis-3-hexenyl-isobutyrate, cis-hex-3-enyl isobutyrate |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, COC(C)=O |
| Compound Name | Hexenyl isobutanoate, (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 | -2.3454624000000006 |
| Inchi | InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5- |
| Smiles | CC/C=C\CCOC(=O)C(C)C |
| 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 Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Jasminum Officinale (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Luma Chequen (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1565 - 5. Outgoing r'ship
FOUND_INto/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212 - 6. Outgoing r'ship
FOUND_INto/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699686