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2-Pentanone

PubChem CID: 7895

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Compound Synonyms 2-Pentanone, 107-87-9, PENTAN-2-ONE, METHYL PROPYL KETONE, Ethyl acetone, Pentanone, Ethylacetone, Methyl n-propyl ketone, Propyl methyl ketone, Metylopropyloketon, Methylpropyl ketone, Methyl-propyl-cetone, pentanone-2, 2-Pentanone (natural), FEMA No. 2842, 4-methyl-2-butanone, n-propyl methyl ketone, HSDB 158, n-C3H7COCH3, NSC 5350, EINECS 203-528-1, UN1249, BRN 0506058, DTXSID0021888, UNII-I97392I10V, CHEBI:16472, Methyl-n-propyl ketone, NSC-5350, 2-PENTANONE [FCC], 2-PENTANONE [FHFI], DTXCID301888, EC 203-528-1, METHYL PROPYL KETONE [MI], 4-01-00-03271 (Beilstein Handbook Reference), METHYL PROPYL KETONE [HSDB], I97392I10V, UN 1249, FEMA Number 2842, Metylopropyloketon [Polish], CAS-107-87-9, Methyl-propyl-cetone [French], AI3-32118, methylpropylcetone, 2-pentanal, MFCD00009400, ETHYLACETON, Methyl npropyl ketone, 2Pentanone (natural), ISOAMINO PENTANE, 2-Pentanone (OSHA), 3bh3, ISOBUTYL CARBYLAMINE, Methyl propyl ketone [UN1249] [Flammable liquid], CHEMBL45345, WLN: 3V1, 2-Pentanone, analytical standard, FEMA 2842, NSC5350, 2-Pentanone, for HPLC, 99.5%, Methyl propyl ketone (ACGIH:OSHA), Tox21_201670, Tox21_303016, LMFA12000003, 2-Pentanone, >=98%, FCC, FG, 2-Pentanone, reagent grade, >=90%, AKOS000121554, 2-Pentanone, >=99.0%, natural, FG, NCGC00249095-01, NCGC00256617-01, NCGC00259219-01, FP139318, 2-Pentanone, ultrapure grade, >=99.5%, NS00009081, P0060, EN300-21239, C01949, A801775, Q209460, Methyl propyl ketone [UN1249] [Flammable liquid], F0001-0145, 2-Pentanone, ReagentPlus(R), >=99%, purified by redistillation
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 CCCC=O)C
Heavy Atom Count 6.0
Classyfire Class Organooxygen compounds
Description Isolated from soya oil (Glycine max), pineapple and a few other plant sources Pentan-2-one or methyl propyl ketone is a colorless liquid ketone with an odor resembling that of acetone. Its formula is C5H10O. It is sometimes used in very small amounts as a flavoring food additive. Two other ketones, 3-pentanone and methyl isopropyl ketone are isomers of 2-pentanone. 2-Pentanone is found in many foods, some of which are pear, apple, pineapple, and fats and oils.
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 47.9
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name pentan-2-one
Prediction Hob 1.0
Class Carbonyl compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 0.9
Superclass Organooxygen compounds
Subclass Ketones
Gsk 4 400 Rule True
Molecular Formula C5H10O
Prediction Swissadme 0.0
Inchi Key XNLICIUVMPYHGG-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8
Logs -0.282
Rotatable Bond Count 2.0
State Liquid
Logd 0.37
Synonyms Ethyl acetone, Ethylacetone, FEMA 2842, Methyl n-propyl ketone, Methyl propyl ketone, Methyl propyl ketone [UN1249] [Flammable liquid], Methyl-n-propyl ketone, Methyl-propyl-cetone, Methylpropyl ketone, Metylopropyloketon, MPK, n-C3H7COCH3, N-propyl methyl ketone, PENTAN-2-ONE, Pentanone, Pentanone-2, Propyl methyl ketone, Methyl N-propyl ketone, Methyl-N-propyl ketone, N-C3H7COCH3, N-Propyl methyl ketone, PENTAN-2-one, 2-Pentanone, 2-pentanone, diacetyl and/or 2-pentanone, pentan-2-one
Substituent Name Ketone, Hydrocarbon derivative, Aliphatic acyclic compound
Esol Class Very soluble
Functional Groups CC(C)=O
Compound Name 2-Pentanone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 86.0732
Formal Charge 0.0
Monoisotopic Mass 86.0732
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 86.13
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 -0.8153307999999999
Inchi InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
Smiles CCCC(=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

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Ferox (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Actaea Spicata (Plant) Rel Props:Reference:
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  • 7. Outgoing r'ship FOUND_IN to/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 9. Outgoing r'ship FOUND_IN to/from Aloe Ballyi (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Aloe Christianii (Plant) Rel Props:Reference:
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  • 14. Outgoing r'ship FOUND_IN to/from Aloe Indica (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Aloe Littoralis (Plant) Rel Props:Reference:
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  • 17. Outgoing r'ship FOUND_IN to/from Aloe Microstigma (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Aloe Nobilis (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Aloe Perryi (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Aloe Ruspoliana (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Aloe Saponaria (Plant) Rel Props:Reference:
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  • 42. Outgoing r'ship FOUND_IN to/from Dendrobium Amoenum (Plant) Rel Props:Reference:
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  • 61. Outgoing r'ship FOUND_IN to/from Dendrobium Nobile (Plant) Rel Props:Reference:
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  • 64. Outgoing r'ship FOUND_IN to/from Dendrobium Secundum (Plant) Rel Props:Reference:
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  • 122. Outgoing r'ship FOUND_IN to/from Veratrum Fimbriatum (Plant) Rel Props:Reference:
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