2-Heptanone
PubChem CID: 8051
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| Compound Synonyms | 2-HEPTANONE, Heptan-2-one, 110-43-0, Methyl pentyl ketone, Butylacetone, Amyl methyl ketone, Methyl amyl ketone, Methyl n-amyl ketone, n-Amyl methyl ketone, n-Pentyl methyl ketone, Pentyl methyl ketone, Methyl n-pentyl ketone, Heptanone, Ketone, methyl pentyl, Amyl-methyl-cetone, Methyl-amyl-cetone, Ketone C-7, Methyl-n-amylketone, 2-Heptanone (natural), FEMA No. 2544, FEMA Number 2544, NSC 7313, HSDB 1122, 1-Methylhexanal, 2-Ketoheptane, 2-Oxoheptane, EINECS 203-767-1, UNII-89VVP1B008, BRN 1699063, CCRIS 8809, CHEBI:5672, DTXSID5021916, AI3-01230, 89VVP1B008, NSC-7313, CHEMBL18893, DTXCID601916, EC 203-767-1, 4-01-00-03318 (Beilstein Handbook Reference), Amyl-methyl-cetone [French], Methyl-amyl-cetone [French], CAS-110-43-0, methyl-n-amyl ketone, Methyl (n-amyl) ketone, UN1110, methylamyl ketone, heptanone-2, methylpentylketone, 2-heptanal, MnAK, MFCD00009513, 2-Heptanone, 98%, 2-Heptanone, 99%, 2-HEPTANONE [MI], n-C5H11COCH3, 2-HEPTANONE [FCC], 2-HEPTANONE [FHFI], 2-HEPTANONE [HSDB], SCHEMBL29364, 2-heptanone_GurudeebanSatyavani, SCHEMBL1122991, WLN: 5V1, 2-Heptanone, analytical standard, NSC7313, 2-Heptanone, natural, 98%, FG, ZAA58856, Tox21_202164, Tox21_302935, BBL011381, BDBM50028842, LMFA12000004, STL146482, 2-Heptanone, >=98%, FCC, FG, AKOS000120708, FM01213, UN 1110, NCGC00249180-01, NCGC00256611-01, NCGC00259713-01, VS-02935, H0037, NS00007136, EN300-21047, C08380, G84027, A802193, Q517266, n-Amyl methyl ketone [UN1110] [Flammable liquid], InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H, 203-767-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCC=O)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Present in apple, morello cherry, feijoa fruit, grapes, quince, clove bud, cheeses, wines, black tea, raw shrimp, Ceylon cinnamon, rancid coconut oil and other foodstuffsand is also a minor constituent of plant oils. Flavour ingredient 2-Heptanone, or methyl n-amyl ketone, is a ketone with the molecular formula C7H14O. It is a colorless, water-white liquid with a banana-like, fruity odor. 2-Heptanone is found in many foods, some of which are pepper (c. frutescens), cardamom, pomes, and fruits. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 66.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10938, P04792 |
| Iupac Name | heptan-2-one |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.0 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CATSNJVOTSVZJV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.519 |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Logd | 2.075 |
| Synonyms | 1-Methylhexanal, 2-Oxoheptane, Amyl methyl ketone, Butylacetone, FEMA 2544, Heptan-2-one, Ketone, methyl pentyl, Methyl amyl ketone, Methyl n-amyl ketone, Methyl n-pentyl ketone, Methyl pentyl ketone, Methyl-amyl-cetone, Methyl-n-amylketone, Methyl-n-pentyl ketone, N-amyl methyl ketone, N-pentyl methyl ketone, Pentyl methyl ketone, Methyl N-amyl ketone, N-Amyl methyl ketone, N-Pentyl methyl ketone, Methyl-N-amyl ketone, Methyl N-pentyl ketone, 2-Heptanone, 2-heptanal, 2-heptanone, heptan-2-one, methyl amyl ketone, methyl-n-amyl ketone, methyl-n-amylketone |
| Substituent Name | Ketone, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2-Heptanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 114.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 114.19 |
| 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 | -1.5313656 |
| Inchi | InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 |
| Smiles | CCCCCC(=O)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Ketones |
| Np Classifier Superclass | Fatty acyls |
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