Heptyl Formate
PubChem CID: 8169
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| Compound Synonyms | Heptyl formate, 112-23-2, Heptanol, formate, n-Heptyl methanoate, FORMIC ACID, HEPTYL ESTER, Heptyl methanote, Heptyl alcohol formate, n-Heptyl formate, FEMA No. 2552, Heptyl alcohol, formate, EINECS 203-949-0, UNII-PU6O623G48, BRN 1750248, AI3-21529, PU6O623G48, HEPTYL FORMATE [FHFI], DTXSID9059416, Formic acid heptyl ester, heptyl ormate, Heptyl formate, >=98%, Methanoic acid, heptyl ester, SCHEMBL93149, CHEMBL2270392, DTXCID5033256, FEMA 2552, CHEBI:179932, AKOS024390831, NS00012523, Q3077500, 203-949-0 |
|---|---|
| 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 | CCCCCCCOC=O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Heptyl formate is a food flavour Heptyl formate belongs to the family of Carboxylic Acid Esters. These are carboxylic acid derivatives in which the carbo atom from the carbonyl group is atached to an alkyl or oaryl moiety through an oxygen atom (forming an ester group). |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 71.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptyl formate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.0 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEAMDSXSXYAICO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Logs | -2.529 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.107 |
| Synonyms | FEMA 2552, Formic acid, heptyl ester, Heptanol, formate, Heptyl alcohol formate, Heptyl alcohol, formate, Heptyl formate, Heptyl methanote, Methanoic acid, heptyl ester, N-heptyl formate, N-heptyl methanoate, Heptyl formic acid, N-Heptyl formate, N-Heptyl methanoate, heptyl formate |
| Esol Class | Soluble |
| Functional Groups | COC=O |
| Compound Name | Heptyl Formate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 144.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 144.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.1684267999999998 |
| Inchi | InChI=1S/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3 |
| Smiles | CCCCCCCOC=O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Saluenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698267