Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002852

Phytochemical name: Valerophenone

Synonymous chemical names:
1-phenyl-1-pentanone, butyl phenyl ketone, valerophenone

External chemical identifiers:
CID:CID_66093, ChEMBL:CHEMBL372105, ChEBI:CHEBI:36812, ZINC:ZINC000001689463, FDASRS:F27Q043NT1, SureChEMBL:SCHEMBL50014, MolPort-001-793-387

---

Chemical structure information

SMILES:
CCCCC(=O)c1ccccc1

InChI:
InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

InChIKey:
XKGLSKVNOSHTAD-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)cccccc6

Functional groups:
cC(C)=O

Link to spectral information:
MSBNK-NaToxAq-NA001741, MSBNK-NaToxAq-NA001740, MSBNK-NaToxAq-NA001739, MSBNK-NaToxAq-NA001634, MSBNK-NaToxAq-NA001622, MSBNK-NaToxAq-NA001488, MSBNK-NaToxAq-NA001620, MSBNK-NaToxAq-NA001619, MSBNK-NaToxAq-NA001742, MSBNK-NaToxAq-NA001487, MSBNK-NaToxAq-NA001486, MSBNK-NaToxAq-NA001621, MSBNK-NaToxAq-NA001743, MSBNK-NaToxAq-NA001870, MSBNK-NaToxAq-NA001867, MSBNK-NaToxAq-NA001868, MSBNK-NaToxAq-NA001869, MSBNK-NaToxAq-NA001984, MSBNK-NaToxAq-NA001985, MSBNK-NaToxAq-NA001986, MSBNK-NaToxAq-NA001987, MSBNK-NaToxAq-NA001988, MSBNK-NaToxAq-NA002101, MSBNK-NaToxAq-NA002102, MSBNK-NaToxAq-NA002103, MSBNK-NaToxAq-NA002104, MSBNK-NaToxAq-NA001485, MSBNK-NaToxAq-NA001866, MSBNK-NaToxAq-NA001484, MSBNK-NaToxAq-NA002100, MSBNK-NaToxAq-NA001362, MSBNK-Eawag-EQ01075201, MSBNK-Eawag-EQ01075202, MSBNK-Eawag-EQ01075203, MSBNK-Eawag-EQ01075204, MSBNK-NaToxAq-NA001363, MSBNK-Eawag-EQ01075205, MSBNK-NaToxAq-NA000851, MSBNK-NaToxAq-NA000853, MSBNK-NaToxAq-NA000854, MSBNK-NaToxAq-NA000855, MSBNK-NaToxAq-NA000978, MSBNK-NaToxAq-NA000979, MSBNK-NaToxAq-NA000980, MSBNK-NaToxAq-NA000981, MSBNK-NaToxAq-NA000852, MSBNK-NaToxAq-NA001107, MSBNK-NaToxAq-NA001108, MSBNK-NaToxAq-NA001109, MSBNK-NaToxAq-NA001110, MSBNK-NaToxAq-NA001111, MSBNK-NaToxAq-NA001233, MSBNK-NaToxAq-NA001235, MSBNK-NaToxAq-NA001236, MSBNK-NaToxAq-NA001237, MSBNK-NaToxAq-NA001238, MSBNK-NaToxAq-NA001359, MSBNK-NaToxAq-NA001360, MSBNK-NaToxAq-NA001361, MSBNK-NaToxAq-NA000982

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.307

---

Chemical structure download