Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009062

Phytochemical name: 3'-Methylacetophenone

Synonymous chemical names:
3-methylacetophenone, 3'-methylacetophenone

External chemical identifiers:
CID:CID_11455, ZINC:ZINC000001678782, FDASRS:V3KL17Y68N, SureChEMBL:SCHEMBL76212, MolPort-001-791-885

---

Chemical structure information

SMILES:
Cc1cccc(c1)C(=O)C

InChI:
InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3

InChIKey:
FSPSELPMWGWDRY-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)C=O)C

Functional groups:
cC(C)=O

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP007139

---

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: -1.026

---

Chemical structure download