1-インダノン

1-Indanone

HCID 6735CAS 30286-23-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C1CCc2ccccc21
InChIKey: QNXSIUBBGPHDDE-UHFFFAOYSA-N
分子式: C9H8O
平均分子量: 132.16 g/mol
単同位体質量: 132.05751488

概要

Indan-1-one is an indanone that consists of 2,3-dihydro-1H-indene substituted by an oxo group at position 1.

名称と識別子

優先名称: 1-Indanone
IUPAC: 2,3-dihydroinden-1-one
現地名: 1-インダノン
英語名: 1-Indanone
分子式: C9H8O
分子量: 132.16

名称と別名

1-Indanone83-33-02,3-Dihydro-1H-inden-1-oneIndan-1-oneINDANONEalpha-Hydrindone1-Indonealpha-Indanone1H-Inden-1-one, 2,3-dihydro-.alpha.-IndanoneHydrindone.alpha.-Hydrindone

名称をさらに表示

1-インダノンインダン-1-オン2,3-ジヒドロ-1H-インデン-1-オン1-ケトヒドリンデンα-ヒドロインドン1-ヒドロインドン1-ケトヒドロインデンα-ヒドリンドン1‐インダノンインダン-3-オン3H-インデン-1(2H)-オンIDOINDO2,3-Dihydro-1-indanoneIndone1-INDENONE

Indanone (VAN)2,3-Dihydro-1-indenoneDTXSID1058892NSC 2581NSC-2581EINECS 201-470-11H-INDAN-1-ONEV7021Y717I

データベース識別子

CAS: 30286-23-8、83-33-0
PubChem CID: 6735
DTXSID: DTXSID1058892
ChEBI: CHEBI:17404
UNII: V7021Y717I
EC Number: 201-470-1
Nikkaji: J4.629I

物性

構造計算による物性

XLogP: 1.7
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: 10
形式電荷: 0
複雑度: 151

実験および物理化学的性質

Chemical ClassesOther Classes -> Aromatic Ketones

SpringerMaterials PropertiesChemical shift

Physical Description · 2 件

Off-white crystalline solid; [Alfa Aesar MSDS]

Solid

物理化学的性質

融点: 38 · 38-40 °C(lit.)
沸点: 243 · 243-245 °C(lit.)
比重(密度): 1.103 g/mL · 1.103 g/mL at 25 °C(lit.)
屈折率: 1.561 · 1.5610 (estimate)
闪点: 233 °F · 233 °F
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 6.5 g/リットル · 6.5g/リットル
外見: 結晶質量
色: 薄黄色～茶色
臭い (Odor): Rather weak, woody and somewhat medicinal odor with an incense-like undertone.
由来生物: mouse
臭気閾値(Odor Threshold): 0.0088 ppm · 0.0088ppm
水溶解度: 6.5 g/L · 6.5g/L(20℃)
BRN: 507957 · 507957
安定性: Light sensitive
InChI: 1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
InChIKey: QNXSIUBBGPHDDE-UHFFFAOYSA-N
SMILES: O=C1CCc2ccccc12
CAS データベース: 83 · 83-33-0(CAS DataBase Reference)
NISTの化学物質情報: 1 H-Inden-1-one, · 1H-Inden-1-one, 2,3-dihydro-(83-33-0)
EPAの化学物質情報: 1 H-Inden-1-one, · 1H-Inden-1-one, 2,3-dihydro- (83-33-0)

化学的性質

化学的特性Pale yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 18.2% (4 of 22) of reports.

Warning

H302 (72.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 22 reports by companies from 6 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: 1H-Inden-1-one, 2,3-dihydro-

Status: Active Update: 03-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24544

1H-Inden-1-one, 2,3-dihydro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; Toxic by ingestion; [Alfa Aesar MSDS] See 1-Tetralone.

Hazard Classes and CategoriesAcute Tox. 4 (72.7%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29143900
risk_code: 22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 22-24/25-36-26
自然発火温度: 525 °C
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information1H-Inden-1-one, 2,3-dihydro-: ACTIVE

応用分野 · 2 件

説明1-Indanone is an important skeletal structure with a wide range of biological activities. Extensive research has demonstrated that 1-indanone derivatives play a significant role in the development of drugs for the treatment of Alzheimer's disease, as well as in anti-diarrhoeal, anti-proliferative, antibacterial, anti-inflammatory and anti-cancer agents[1].

使用1-Indanone is an oxidation product of Indan, a component of fuels, solvents, and varnishes. 1-Indanone is also a metabolite of Thalidomide that has been shown to inhibit the attachment of tumor cells to concanavalin A coated plastic surfaces.