CAS 6072-57-7 3-Methyl-indan-1-one (HCID 259560)

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Basic information

CAS: 6072-57-7
Standard SMILES: CC1CC(=O)c2ccccc21
InChIKey: XVTQSYKCADSUHN-UHFFFAOYSA-N
Molecular formula: C10H10O
Average molar mass: 146.19 g/mol
Monoisotopic mass: 146.07316494

Names & identifiers

Preferred name: 3-Methyl-indan-1-one
IUPAC: 3-methyl-2,3-dihydroinden-1-one
English name: 3-METHYLINDAN-1-ONE
Molecular formula: C10H10O
Molecular weight: 146.19

Names & synonyms

3-Methyl-indan-1-oneRefChem:504086692-376-36072-57-73-Methyl-1-indanone3-Methyl-2,3-dihydro-1H-inden-1-one3-Methylindan-1-One3-methyl-2,3-dihydroinden-1-one3-Methylindanone1H-Inden-1-one, 2,3-dihydro-3-methyl-1-Indanone, 3-methyl-MFCD00156725

Show more names

AKOS BC-03923-Methyl-1-indanone 99%(R,S)-3-Methyl-indan-1-one3-Methyl-2,3-dihydro-1H-indene-1-one2,3-Dihydro-3-methyl-1H-inden-1-one, 2,3-Dihydro-3-methyl-1-oxo-1H-indeneN-(2,4-difluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2,3-Dihydro-3-methyl-1H-inden-1-oneXJW7YA5CLTNSC-89554NSC89554UNII-XJW7YA5CLTSCHEMBL1815793-Methyl-1-indanone, 97%3-Methyl-1-indanone, 99%

Database identifiers

CAS: 6072-57-7
PubChem CID: 259560
DTXSID: DTXSID801358333
UNII: XJW7YA5CLT
EC Number: 692-376-3
Nikkaji: J103.139B

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 174

Physicochemical properties

Boiling point: 70 · 70-72 °C/0.7 mmHg (lit.)
Density: 1.075 g/mL · 1.075 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.558(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: liquid
Appearance: Light yellow to brown Liquid
InChI: InChI=1S/C10H10O/c1-7-6-10(11)9-5-3-2-4-8(7)9/h2-5,7H,6H2,1H3
InChIKey: XVTQSYKCADSUHN-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=CC=C2)C(C)C1
CAS DataBase Reference: 6072 · 6072-57-7(CAS DataBase Reference)
FDA UNII: 7 YA5CLT · XJW7YA5CLT
EPA Substance Registry System: 3 · 3-Methyl-1-indanone (6072-57-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2914390090
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 22-26-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses3-Methyl-1-indanone is suitable for the synthesis of branched alkyl indanes (BINs). It may be used in the following studies:Synthesis of 2,2,3-tribromo-2,3-dihydro-3-methylinden-1-one and 2-bromo-3-bromomethyl-1H-inden-1-one. As photosensitizers for the splitting of dimethylthymine dimers. As a model to verify three-phase model in enantioselective gas-liquid chromatography.(-)-(R)-3-methyl-1-indanone may be used as standard for comparing the optical rotatory dispersion curve with 1,3-dialkylindenes in the study of base-catalyzed 1,3 proton transfer in indene systems.As an optically active sensitizer to induce asymmetry in trans-1,2-diphenylcylcopropane (DPC). The dl-isomers of 3-methyl-1-indanone may be used in the synthesis of monomeric and trimeric 3-methyl-1-indanethione.

General Description3-Methyl-1-indanone is a derivative of 1-indanone.Its synthesis has been reported. The 1H and 13C-NMR spectra of 3-methyl-1-indanone has been reported. Biocatalyzed oxidation of racemic 3-methyl-1-indanone with high enanatioselectivity has been investigated.