3-Heptanone
PubChem CID: 7802
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| Compound Synonyms | 3-Heptanone, Heptan-3-one, 106-35-4, Butyl ethyl ketone, Ethyl n-butyl ketone, n-Butyl ethyl ketone, ETHYL BUTYL KETONE, Aethylbutylketon, Ethylbutylcetone, Ethyl-n-butyl ketone, Ethylbutylketon, Eptan-3-one, Etilbutilchetone, Heptan-3-on, FEMA No. 2545, Eptan-3-one [Italian], Ethyl butyl ketone 3-Heptanone, n-Heptan-3-one, NSC 8448, Heptan-3-on [Dutch, German], HSDB 1816, Aethylbutylketon [German], 3-Oxoheptane, UNII-10GA6SR3AT, n-C4H9COC2H5, EINECS 203-388-1, BRN 0506161, AI3-19684, NSC-8448, 3-HEPTANONE [FCC], 10GA6SR3AT, 3-HEPTANONE [FHFI], 3-HEPTANONE [HSDB], DTXSID2047438, Fehling's reagent II for sugars, CHEBI:50139, FEMA 2545, Alkaline potassium sodium tartrate, Heptan-3-on (DUTCH, GERMAN), 4-01-00-03321 (Beilstein Handbook Reference), Aethylbutylketon (german), Hexanone, methyl-, EPTAN-3-ONE (ITALIAN), Ethylbutylketon [Dutch], Ethylbutylcetone [French], Etilbutilchetone [Italian], MFCD00009483, 3heptanone, Heptan3one, Eptan3one, Heptan3on, Ethyl nbutyl ketone, nButyl ethyl ketone, 3-Heptanone (OSHA), 3-Heptanone, 96%, 3-Heptanone, 98%, SCHEMBL105902, WLN: 4V2, DTXCID0027438, 3-Heptanone, analytical standard, NSC8448, Ethyl butyl ketone (ACGIH:OSHA), BBL011476, LMFA12000047, STL146588, AKOS005721019, VS-02958, H0038, NS00012040, EN300-72299, D90783, A801423, Q1287838, Z406378226 |
|---|---|
| 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 | CCCCC=O)CC |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring ingredient. 3-Heptanone is found in spearmint. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 66.8 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptan-3-one |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.8 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O |
| Inchi Key | NGAZZOYFWWSOGK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Synonyms | Aethylbutylketon, Aethylbutylketon (german), Alkaline potassium sodium tartrate, Butyl ethyl ketone, Eptan-3-one, Ethyl butyl ketone, Ethyl butyl ketone 3-Heptanone, Ethyl n-butyl ketone, Ethyl-n-butyl ketone, Ethylbutylcetone, Ethylbutylketon, Etilbutilchetone, Fehling's reagent II for sugars, FEMA 2545, Heptan-3-on, Heptan-3-one, N-butyl ethyl ketone, n-C4H9COC2H5, n-Heptan-3-one, Ethyl N-butyl ketone, Ethyl-N-butyl ketone, N-Butyl ethyl ketone, Ethyl butyl ketone 3-heptanone, Fehling'S reagent II for sugars, Heptan-3-ON, N-C4H9COC2H5, N-Heptan-3-one, 3-Heptanone, 3-heptanone |
| Substituent Name | Ketone, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 3-Heptanone |
| Kingdom | Organic compounds |
| 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 |
| Inchi | InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3 |
| Smiles | CCCCC(=O)CC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Ketones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700383 - 2. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1404497 - 4. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935065 - 5. Outgoing r'ship
FOUND_INto/from Thymus Serpyllum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643419 - 6. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699578