2,3-ジヒドロ-3-メチル-1H-インデン-1-オン

3-Methyl-indan-1-one

HCID 259560

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 6072-57-7
標準SMILES: CC1CC(=O)c2ccccc21
InChIKey: XVTQSYKCADSUHN-UHFFFAOYSA-N
分子式: C10H10O
平均分子量: 146.19 g/mol
単同位体質量: 146.07316494

名称と識別子

優先名称: 3-Methyl-indan-1-one
IUPAC: 3-methyl-2,3-dihydroinden-1-one
現地名: 2,3-ジヒドロ-3-メチル-1H-インデン-1-オン
英語名: 3-METHYLINDAN-1-ONE
分子式: C10H10O
分子量: 146.19

名称と別名

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

名称をさらに表示

3-メチルインダン-1-オン3-メチル-2,3-ジヒドロ-1H-インデン-1-オン3-メチル-1-インダノン2,3-ジヒドロ-3-メチル-1H-インデン-1-オン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%

データベース識別子

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

物性

構造計算による物性

XLogP: 2
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 174

物理化学的性質

沸点: 70 · 70-72 °C/0.7 mmHg (lit.)
比重(密度): 1.075 g/mL · 1.075 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.558(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: 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 データベース: 6072 · 6072-57-7(CAS DataBase Reference)
EPAの化学物質情報: 3 · 3-Methyl-1-indanone (6072-57-7)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (50%)

安全データ

wgk: 3
hs_code: 2914390090
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 22-26-36/37/39
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用3-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.

一般的な説明3-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.