正壬炔，又名1-壬炔（1-Nonyne）是一种有害化学品，化学式为C9H16。IUPAC 名称 non-1-yne，CAS号3452-09-3。
正壬炔详细介绍
正壬炔，又名1-壬炔（1-Nonyne）是一种有害化学品，化学式为C9H16。IUPAC 名称 non-1-yne，CAS号3452-09-3。
正壬炔结构
2D结构
化合物的2D表现3D结构 计算机生成
化合物的3D表现（计算机生成-球棍模型）计算描述符
IUPAC 名称 | non-1-yne | Chemical name computed from chemical structure that uses International Union of Pure and Applied Chemistry (IUPAC) nomenclature standards. |
InChI | InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h1H,4-9H2,2H3 | International Chemical Identifier (InChI) computed from chemical structure using the International Union of Pure and Applied Chemistry (IUPAC) standard. |
InChI Key | OSSQSXOTMIGBCF-UHFFFAOYSA-N | International Chemical Identifier hash (InChIKey) computed from chemical structure using the International Union of Pure and Applied Chemistry (IUPAC) standard. |
规范的SMILES | CCCCCCCC#C | Simplified Molecular-Input Line-Entry System (SMILES) computed from chemical structure devoid of isotopic and stereochemical information. |
其他标识符
CAS号 | 3452-09-3 | A proprietary registry number assigned by the Chemical Abstracts Service (CAS) division of the American Chemical Society (ACS) often used to help describe chemical ingredients. |
EC号 | 222-375-1 | A seven-digit regulatory identifier currently assigned by the European Chemicals Agency (ECHA) known as a European Community (EC) number. It is sometimes referred to as an EINECS, ELINCS, or NLP number, which are subsets of an EC number. |
UNII | 760V9GP5A1 | A non-proprietary registry number assigned by the U.S. Food and Drug Administration (FDA) known as an UNique Ingredient Identifier (UNII) code. |
DSSTox 物质号 | DTXSID4063036 | Substance identifier at the Distributed Structure-Searchable Toxicity (DSSTox) Database. |
Wikipedia | 1-nonyne | links to Wikipedia or wikidata for this record.2.3 |
正壬炔物化性质
正壬炔计算属性
属性名称 | 属性值 |
|---|---|
分子质量 | 124.22 g/mol |
XLogP3 | 4 |
氢键供体数 | 0 |
氢键受体数 | 0 |
可旋转键数 | 5 |
准确的质量 | 124.125201 g/mol |
单一同位素的质量 | 124.125201 g/mol |
拓扑极地表面面积 | 0 A^2 |
重原子数 | 9 |
形式电荷 | 0 |
复杂性 | 83.5 |
同位素原子数 | 0 |
定义的原子立体中心计数 | 0 |
未定义的原子立体中心计数 | 0 |
定义的键立体中心计数 | 0 |
未定义的键立体中心计数 | 0 |
共价结合的单位数 | 1 |
化合物是否规范化 | Yes |
正壬炔实验性质
属性名称 | 属性值 |
|---|---|
沸点 | 150.8 °C |
熔点 | -50.0 °C |
溶解度 | 6.80e-05 MSUZUKI,T (1991) |
饱和蒸汽压 | 6.26 mmHg |
Kovats保留指数 | 913 887.9 1132 |
正壬炔安全信息
易燃物
刺激物
有害健康
