CCCC(=O)CCC
CAS: 123-19-3
Name: heptan-4-one
SMILES: CCCC(=O)CCC

Molecular Processing

Molecular formula
C7H14O
Molecular weight
114.19
Exact mass
114.1045
XLogP
2.16
TPSA
17.07
H-bond donors
0
H-bond acceptors
1
Rotatable bonds
4
Heavy atoms
8
Rings
0
Aromatic rings
0
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
1
Covalent units
1
Fraction Csp3
0.857
Molar refractivity
34.82

Supplementary Information

InChIKey: HCFAJYNVAYBARA-UHFFFAOYSA-N
Synonyms
4-HeptanoneHeptan-4-one123-19-3Dipropyl ketoneButyronePropyl ketoneDi-n-propyl ketone4-OxoheptaneFEMA No. 25469BN582JQ61NSC-8692DTXSID6047650CHEBI:89484RefChem:99080DTXCID4027650204-608-9NSC 8692MFCD000094034-Heptanone (natural)EINECS 204-608-9UN2710BRN 1699049dipropylketondipropylketoneUNII-9BN582JQ61AI3-15181HSDB 7908heptane-4-one4-Heptanone, 98%4-HEPTANONE [FHFI]
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