Heptyl acetate
PubChem CID: 8159
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| Compound Synonyms | Heptyl acetate, 112-06-1, Acetic acid, heptyl ester, Heptanyl acetate, 1-Heptyl acetate, N-HEPTYL ACETATE, n-Heptyl ethanoate, Acetate C-7, Heptyl ethanoate, Acetic acid n-heptyl ester, Heptanol acetate, FEMA No. 2547, Acetic Acid Heptyl Ester, n-Heptyl acetate (natural), NSC 3833, EINECS 203-932-8, BRN 1752297, DTXSID9047124, UNII-6551B78I5U, AI3-02072, NSC-3833, 6551B78I5U, HEPTYL ACETATE [FHFI], DTXCID7027124, 4-02-00-00162 (Beilstein Handbook Reference), Acetate C7, MFCD00027311, Acetic acid n-heptyl eater, SCHEMBL36571, WLN: 7OV1, Heptyl acetate, >=98%, FG, CHEMBL2228455, FEMA 2547, NSC3833, CHEBI:165651, Tox21_302615, LMFA07010186, AKOS015904125, Heptyl acetate, natural, >=98%, FG, NCGC00256785-01, CAS-112-06-1, LS-13712, DB-370596, A0904, CS-0152145, NS00012520, Q2823832, 203-932-8 |
|---|---|
| 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)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Present in apple, apricot, banana, orange peel, lemon peel, melon, Bartlett pears, other fruits, heated beef fat, ginger, wines and spirits. Flavouring ingredient Heptyl acetate (C9H18O2), also known as heptanyl acetate and acetate C-7, is a colorless alcohol-soluble liquid that is the ester formed by the condensation of 1-heptanol and acetic acid. Heptyl acetate is found in many foods, some of which are pomes, alcoholic beverages, fruits, and herbs and spices. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 99.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75762 |
| Iupac Name | heptyl acetate |
| 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 | C9H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZCZSIDMEHXZRLG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -2.585 |
| Rotatable Bond Count | 7.0 |
| State | Liquid |
| Logd | 2.61 |
| Synonyms | 1-Heptyl acetate, Acetate C-7, Acetate C7, Acetic acid n-heptyl ester, Acetic acid, heptyl ester, FEMA 2547, Heptanol acetate, Heptanyl acetate, Heptyl acetate, Heptyl ethanoate, N-heptyl acetate, N-heptyl ethanoate, Heptyl acetic acid, Acetic acid N-heptyl ester, N-Heptyl acetate, N-Heptyl ethanoate, heptyl acetate, heptylacetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Heptyl acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 158.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 158.24 |
| 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 | -2.2049942 |
| Inchi | InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3 |
| Smiles | CCCCCCCOC(=O)C |
| 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
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FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090603 - 3. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698819 - 4. Outgoing r'ship
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FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
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FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408 - 20. Outgoing r'ship
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FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.1001142