3a,4,4a,5,8,8a,9,9a-オクタヒドロ-4,9:5,8-ジメタノ-1H-ベンゾ[f]インデン

Tricyclopentadiene

HCID 111263

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 7158-25-0
標準SMILES: C1=CC2C(C1)C1CC2C2C3C=CC(C3)C12
InChIKey: XCGKRTHKVBCXLN-UHFFFAOYSA-N
分子式: C15H18
平均分子量: 198.3 g/mol
単同位体質量: 198.14085058

名称と識別子

優先名称: Tricyclopentadiene
IUPAC: pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene
現地名: 3a,4,4a,5,8,8a,9,9a-オクタヒドロ-4,9:5,8-ジメタノ-1H-ベンゾ[f]インデン
英語名: 3a,4,4a,5,8,8a,9,9a-octahydro-4,9:5,8-dimethano-1H-benz[f]indene
分子式: C15H18
分子量: 198.3

名称と別名

7158-25-03a,4,4a,5,8,8a,9,9a-octahydro-4,9:5,8-dimethano-1H-benz[f]indene4,9:5,8-Dimethano-1H-benz[f]indene, 3a,4,4a,5,8,8a,9,9a-octahydro-EINECS 230-512-13a,4,4a,5,8,8a,9,9a-Octahydro-4,9:5,8-dimethano-1H-benz(f)indeneDTXSID508640184,9:5,8-Dimethano-1H-benz(f)indene, 3a,4,4a,5,8,8a,9,9a-octahydro-4,9:5,8-Dimethano-1H-benzfindene, 3a,4,4a,5,8,8a,9,9a-octahydro-RefChem:899379DTXCID50812574230-512-1Tricyclopentadiene

名称をさらに表示

3a,4,4a,5,8,8a,9,9a-オクタヒドロ-4,9:5,8-ビスメタノ-1H-ベンゾ[f]インデン3a,4,4a,5,8,8a,9,9a-オクタヒドロ-4,9:5,8-ジメタノ-1H-ベンゾ[f]インデン3a，4，4a，5，8，8a，9，9a-オクタヒドロ-4，9-5，8-ジメタノ（1H）-ベンズ［f］インデン[Mixture of 3a,4,4a,5,8,8a,9,9a-Octahydro-4,9:5,8-dimethano-1H-benz[f]indene(7158-25-0) and 4,4a,4b,5,8,8a,9,9a-Octahydro-1,4:5,8-dimethano-1H-fluorene(35184-08-8)]

pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene3a,4,4a,5,8,8a,9,9a-octahydro-1H-4,9:5,8-dimethanocyclopenta[b]naphthalene3a,4,4a,5,8,8a,9,9a-octahydro-4,9TCPDVitamin K1 Impurity 198SCHEMBL3360043SY251985NS00013248

データベース識別子

CAS: 7158-25-0
PubChem CID: 111263
DTXSID: DTXSID50864018
EC Number: 230-512-1
Nikkaji: J39.591I

物性

構造計算による物性

XLogP: 3.6
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 0
回転可能結合数: 0
重原子数: 15
形式電荷: 0
複雑度: 377

実験および物理化学的性質

Physical DescriptionLiquid

物理化学的性質

沸点: 287.5 · 287.5±40.0 °C(Predicted)
比重(密度): 1.121 · 1.121±0.06 g/cm3(Predicted)
蒸気圧: 1.56 Pa · 1.56Pa at 25℃
溶解性: Chlorofom (Soluble), Ethyl Acetate (Slightly)
外見: Solid
色: White to Off-White
水溶解度: 5.38 mg/L · 5.38mg/L at 20℃
化粧品成分の機能: 香料
LogP: 3.04 at · 3.04 at 23℃
EPAの化学物質情報: 4 · 4,9:5,8-Dimethano-1H-benz[f]indene, 3a,4,4a,5,8,8a,9,9a-octahydro- (7158-25-0)

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 98.9% (89 of 90) of all reports.

Not Classified

Aggregated GHS information provided per 90 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 4 件

Chemical: 4,9:5,8-Dimethano-1H-benz[f]indene, 3a,4,4a,5,8,8a,9,9a-octahydro-

4,9:5,8-Dimethano-1H-benz[f]indene, 3a,4,4a,5,8,8a,9,9a-octahydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 4,9:5,8-Dimethano-1H-benz[f]indene, 3a,4,4a,5,8,8a,9,9a-octahydro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 19-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30600

4,9:5,8-Dimethano-1H-benzfindene, 3a,4,4a,5,8,8a,9,9a-octahydro-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesNot Classified

安全データ

tsca: TSCA listed

化学と産業

用途と製造

U.S. Production2023: 923,004 lb

Consumer UsesMonomers

Industry UsesMonomers

General Manufacturing Information · 2 件

All Other Basic Organic Chemical Manufacturing

4,9:5,8-Dimethano-1H-benz[f]indene, 3a,4,4a,5,8,8a,9,9a-octahydro-: ACTIVE

応用分野

使用Tricyclopentadiene (TCPD), is the product of dicyclopentadiene (D439350) via cycloaddition, has been shown to be a promising candidate as a high-energy fuel.