3-Hexen-1-ol, formate, (Z)-
PubChem CID: 5365587
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| Compound Synonyms | cis-3-Hexenyl formate, 33467-73-1, (Z)-Hex-3-enyl formate, cis-3-Hexen-1-ol formate, cis-beta-Hexenyl formate, FEMA No. 3353, 3-Hexen-1-ol, formate, (3Z)-, beta,gamma-Hexenyl methanoate, [(Z)-hex-3-enyl] formate, 3-HEXEN-1-OL, FORMATE, (Z)-, (Z)-3-Hexenyl formate, 3-Hexenyl formate, cis-, 3-Hexenyl methanoate, cis-, (z)-3-hexen-1-yl formate, 3-Hexenyl formate, (3Z)-, EINECS 251-532-7, E34OB83TYM, 3-Hexen-1-ol, 1-formate, (3Z)-, AI3-35961, (3Z)-3-Hexenyl formate, cis-.beta.-Hexenyl Formate, (Z)-hex-3-en-1-yl formate, (3Z)-hex-3-en-1-yl formate, CIS-3-HEXENYL FORMATE [FHFI], (Z)-3-HEXENYL FORMATE [FCC], Formic Acid cis-3-Hexen-1-yl Ester, UNII-E34OB83TYM, 3Z-Hexenyl Formate, z-3-hexenyl formate, (Z)-3-Hexenyl format, cis-3-Hexenyl methanoate, (cis)-3-Hexenyl formate, Cis-beta -hexenyl formate, (Z)-formate3-hexen-1-ol, Formate(Z)-3-Hexen-1-ol, [(Z)-hex-3-enyl] ormate, SCHEMBL272927, Formate(3Z)-3-Hexen-1-ol, DTXSID1047572, FEMA 3353, 1-Formate(3Z)-3-Hexen-1-ol, CHEBI:173502, .beta.,.gamma.-Hexenyl methanoate, Formic acid cis-3-hexen-1-yl-ester, MFCD00036490, cis-3-Hexenyl formate, >=95%, FG, beta ,laquo gammaRaquo -hexenyl methanoate, NS00012578, D95718, Q3077505, 251-532-7 |
|---|---|
| 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 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Present in tea aroma, raspberry, cornmint oil and black chokeberry (Arronia melanocarpa Ell.). It is used in flavour compositions. cis-3-Hexenyl formate is found in tea, herbs and spices, and fruits. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.9 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-hex-3-enyl] formate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.9 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O2 |
| Inchi Key | XJHQVZQZUGLZLS-ARJAWSKDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | (3Z)-3-Hexenyl formate, (Z)-3-Hexenyl format, (Z)-3-Hexenyl formate, (Z)-Hex-3-enyl formate, &beta, ,«, gamma», -hexenyl methanoate, 1-Formate(3Z)-3-hexen-1-ol, 3-Hexen-1-ol, 1-formate, (3Z)-, 3-Hexen-1-ol, formate, (3Z)-, 3-Hexen-1-ol, formate, (Z)-, 3-Hexenyl formate, cis-, 3-Hexenyl methanoate, cis-, beta ,Laquo gammaraquo -hexenyl methanoate, Beta,gamma-hexenyl methanoate, Cis-&beta, -hexenyl formate, cis-3-Hexen-1-ol formate, cis-3-Hexenyl formate, cis-3-Hexenyl methanoate, cis-beta -Hexenyl formate, Cis-beta-hexenyl formate, FEMA 3353, Formate(3Z)-3-hexen-1-ol, Formate(Z)-3-hexen-1-ol, cis-3-Hexenyl formic acid, beta ,laquo gammaraquo -Hexenyl methanoate, beta,gamma-Hexenyl methanoate, cis-beta-Hexenyl formate, (3Z)-Hex-3-en-1-yl formic acid, (2)-3-hexenyl formate, (z)-hex-3-enyl formate |
| Esol Class | Very soluble |
| Functional Groups | C/C=CC, COC=O |
| Compound Name | 3-Hexen-1-ol, formate, (Z)- |
| 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 | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h3-4,7H,2,5-6H2,1H3/b4-3- |
| Smiles | CC/C=C\CCOC=O |
| 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 Cyphomandra Betacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100603 - 2. Outgoing r'ship
FOUND_INto/from Pourouma Guianensis (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199907/08)14:4<233::aid-ffj813>3.0.co;2-l