4-Heptanone
PubChem CID: 31246
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| Compound Synonyms | 4-Heptanone, Heptan-4-one, 123-19-3, Dipropyl ketone, Butyrone, Propyl ketone, Di-n-propyl ketone, 4-Heptanone (natural), 4-Oxoheptane, FEMA No. 2546, NSC 8692, EINECS 204-608-9, UN2710, UNII-9BN582JQ61, BRN 1699049, AI3-15181, HSDB 7908, NSC-8692, 4-HEPTANONE [FHFI], DIPROPYL KETONE [MI], (n-C3H7)2CO, DTXSID6047650, CHEBI:89484, 9BN582JQ61, 4-01-00-03323 (Beilstein Handbook Reference), UN 2710, MFCD00009403, dipropylketon, dipropylketone, Dinpropyl ketone, Heptan4one, heptane-4-one, Butyrone (DOT), 4Heptanone (natural), 4-Heptanone, 98%, Dipropyl ketone (ACGIH), SCHEMBL25174, SCHEMBL8508397, SCHEMBL9188666, WLN: 3V3, 4-Heptanone, >=97%, FG, DTXCID4027650, 4-Heptanone, analytical standard, NSC8692, BBL009715, LMFA12000118, STL141080, AKOS000118993, BP-12815, VS-02154, H0039, NS00012348, EN300-19142, Dipropyl ketone [UN2710] [Flammable liquid], A805025, Q1287920 |
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| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Description | Flavouring ingredient Is a volatile organic ketone found in almost all urine samples of normal individuals. (PMID 15996539), It has been hypothesized that arises from in vivo beta-oxidation of 2-ethylhexanoic acid (EHA) from plasticizers, similar to formation of 3-heptanone from valproic acid. (PMID 11282094). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 58.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptan-4-one |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Xlogp | 1.6 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Molecular Formula | C7H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCFAJYNVAYBARA-UHFFFAOYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.268 |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Logd | 1.499 |
| Synonyms | (n-C3H7)2CO, 4-Oxoheptane, Butyrone, Di-n-propyl ketone, Dipropyl ketone, Dipropyl ketone [UN2710] [Flammable liquid], FEMA 2546, Heptan-4-one, Propyl ketone, Di-N-propyl ketone, 4-Heptanone |
| Substituent Name | Ketone, Hydrocarbon derivative, Aliphatic acyclic compound |
| Compound Name | 4-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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -1.7833656 |
| Inchi | InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3 |
| Smiles | CCCC(=O)CCC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Ketones |
- 1. Outgoing r'ship
FOUND_INto/from Fragaria Ananassa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all