3'-Methylacetophenone

Details

• Internal ID: 052a7277-4297-4826-ae44-98ea76bf3e8f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(3-methylphenyl)ethanone
• SMILES (Canonical): CC1=CC(=CC=C1)C(=O)C
• SMILES (Isomeric): CC1=CC(=CC=C1)C(=O)C
• InChI: InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3
• InChI Key: FSPSELPMWGWDRY-UHFFFAOYSA-N
• Popularity: 88 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O
• Molecular Weight: 134.17 g/mol
• Exact Mass: 134.073164938 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.30

Synonyms

• 585-74-0
• 1-(m-Tolyl)ethanone
• 3-METHYLACETOPHENONE
• m-Methylacetophenone
• Ethanone, 1-(3-methylphenyl)-
• 1-(3-Methylphenyl)ethanone
• Acetophenone, m-methyl-
• Acetophenone, 3'-methyl-
• 1-m-tolylethanone
• 1-m-Tolyl-ethanone
• UNII-V3KL17Y68N
• V3KL17Y68N
• EINECS 209-561-8
• MFCD00008742
• NSC 46632
• NSC-46632
• Methyl m-tolyl ketone
• 1-[3-methylphenyl]ethanone
• 3-Acetyltoluene
• 1-(3-methylphenyl)-Ethanone
• 1-(3-methylphenyl)ethan-1-one
• 3'-methyl acetophenone
• 3\'-Methylacetophenone
• SCHEMBL76212
• 3'-Methylacetophenone, 98%
• 1-(3-Methylphenyl)ethanone #
• DTXSID5074717
• CHEBI:178621
• NSC46632
• STL183829
• AKOS009031466
• AC-3644
• CS-W013375
• SY049547
• AM20040783
• FT-0616117
• M0191
• EN300-20807
• 3 inverted exclamation mark -Methylacetophenone
• A19719
• W-105383
• Q27291491
• F0001-1527
• Z104482920
• InChI=1/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.12%	81.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	91.87%	87.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.57%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.48%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.33%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.21%	86.33%
CHEMBL2535	P11166	Glucose transporter	85.03%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	83.96%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.30%	97.21%

Plants that contains it

• Cinnamomum aromaticum
• Liquidambar orientalis

Cross-Links

• PubChem: 11455
• NPASS: NPC135002
• LOTUS: LTS0270220
• wikiData: Q27291491