基本描述

别名	2,2,4-三甲基戊烷
英文别名	2,4,4-Trimethylpentane \| 2,2,4-Trimethylpentane, HPLC Grade \| W-109087 \| NSC 39117 \| 2,2,4-Trimethylpentane, puriss. p.a., ACS reagent, >=99.5% (GC) \| DTXCID104370 \| NCGC00258679-01 \| CHEBI:62805 \| Pentane, 2,2,4-trimethyl- \| 2,2,4-Trimethylpentane, ACS r
规格或纯度	光谱级
英文名称	Isooctane
生化机理	异辛烷是辛烷的异构体，也是辛烷值 100 分的标准。这种化合物还被用来筛选使 Cerivisiae 对异辛烷耐受的基因，并研究它们的行为。
应用	有机合成。溶剂。测定燃料油的辛烷值。气相色谱分析标准。稀释剂。
运输条件	常规运输
产品介绍	溶于苯、甲苯、二甲苯、氯仿、乙醚、二硫化碳、四氯化碳、二甲基甲酰胺和降蓖麻油以外的油类，微溶于无水乙醇，几乎不溶于。易燃。有刺激性有机合成。溶剂。测定燃料油的辛烷值。气相色谱分析标准。稀释剂。 A hydrocarbon isomer of octane.

作用机制

作用机制	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	参考文献

名称和识别符

EC号	208-759-1
分子类型	小分子
IUPAC Name	2,2,4-trimethylpentane
INCHI	InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3
InChi Key	NHTMVDHEPJAVLT-UHFFFAOYSA-N
Canonical SMILES	CC(C)CC(C)(C)C
Isomeric SMILES	CC(C)CC(C)(C)C
WGK Germany	2
RTECS	SA3320000
UN Number	1262
Packing Group	II
分子量	114.23
Beilstein号	1696876
Reaxy-Rn	1696876
Reaxys-RN link address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1696876&ln=

化学和物理性质

溶解性	不溶于水；可混溶于庚烷、丙酮；可溶于乙醚、苯、氯仿、甲苯
密度	0.692
折光率	1.39157
闪点(℃)	-12℃
沸点	99.3°C
熔点	-107.4°C
分子量	114.230 g/mol
XLogP3	3.800
氢键供体数Hydrogen Bond Donor Count	0
氢键受体数Hydrogen Bond Acceptor Count	0
可旋转键计数Rotatable Bond Count	2
精确质量Exact Mass	114.141 Da
单同位素质量Monoisotopic Mass	114.141 Da
拓扑极表面积Topological Polar Surface Area	0.000 Å²
重原子数Heavy Atom Count	8
形式电荷Formal Charge	0
复杂度Complexity	54.900
同位素原子数Isotope Atom Count	0
定义的原子立体中心计数Defined Atom Stereocenter Count	0
未定义的原子立体中心计数Undefined Atom Stereocenter Count	0
定义的键立体中心计数Defined Bond Stereocenter Count	0
未定义的键立体中心计数Undefined Bond Stereocenter Count	0
所有立体化学键的总数The total count of all stereochemical bonds	0
共价键合单元计数Covalently-Bonded Unit Count	1

安全和危险性（GHS）

一般危化品	一般危化品
象形图	GHS08, GHS09, GHS07, GHS02
信号词	Danger
危险声明	H315: 引起皮肤刺激 H225: 高度易燃的液体和蒸气 H336: 可能引起嗜睡或头晕 H400: 对水生生物有剧毒 H410: 对水生生物有剧毒并具有长期持续影响 H304: 吞咽并进入呼吸道可能致命
预防措施声明	P261: 避免吸入灰尘/烟雾/气体/雾/蒸汽/喷雾 P273: 避免释放到环境中。 P280: 戴防护手套/穿防护服/戴防护眼罩/戴防护面具。 P370+P378: 火灾时：使用干砂、干粉或抗醇泡沫灭火。 P210: 远离热源，热表面，火花，明火和其他点火源。 - 禁止抽烟。 P302+P352: 如皮肤沾染：用水充分清洗。 P321: 特殊处理（请参阅此标签上的...）。 P405: 密闭存放 P501: 将内容物/容器处理到。。。 P233: 保持容器密闭。 P240: 地面/粘结容器和接收设备 P264: 处理后要彻底洗手。 P403+P235: 存放在通风良好的地方。保持低温。 P303+P361+P353: 如皮肤（或头发）沾染：立即脱掉所有沾染的衣服。用水清洗皮肤/淋浴。 P271: 仅在室外或通风良好的地方使用。 P241: 使用防爆的[电气/通风/照明/.../]设备。 P331: 不要催吐 P304+P340: 如误吸入：将人转移到空气新鲜处，保持呼吸舒适体位。 P403+P233: 存放在通风良好的地方。保持容器密闭。 P362+P364: 脱掉沾污的衣服，清洗后方可重新使用。 P391: 收集溢出物 P242: 仅使用无火花的工具。 P243: 采取防静电措施 P301+P316: 如果吞咽：立即寻求紧急医疗救助。 P332+P317: 如果出现皮肤刺激：请寻求医疗帮助。 P319: 如果你感到不适，请寻求医疗帮助。
WGK Germany	2
RTECS	SA3320000
Reaxy-Rn	1696876
Reaxys-RN link address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1696876&ln=
Class	3
Merck Index	5193
个人防护装备	Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

SDS英文版

技术规格说明书

Refractive index n20/D	1.3907-1.3923
UV Absorbance 240nm	0-0.04
Purity(GC)	99-100（%）
UV Absorbance 250-400nm	0-0.01
UV Absorbance 230nm	0-0.1
UV Absorbance 210nm	0-1
UV Absorbance 220nm	0-0.2
λ, H2O reference	Pass

技术规格说明书

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批号(Lot Number)	证书类型	日期	货号
G2521307	分析证书	25-07-25	I103242
G2521304	分析证书	25-07-25	I103242
K2428528	分析证书	24-11-30	I103242
K2428674	分析证书	24-11-30	I103242
J2415677	分析证书	24-10-17	I103242
J2415699	分析证书	24-10-17	I103242
I2413117	分析证书	24-09-14	I103242
H2426276	分析证书	24-08-27	I103242
F2426161	分析证书	24-06-28	I103242
E2406236	分析证书	24-05-11	I103242
C2414807	分析证书	24-03-25	I103242
C2414806	分析证书	24-03-25	I103242
L2325269	分析证书	24-01-04	I103242
L2325270	分析证书	24-01-04	I103242
H2328613	分析证书	23-09-07	I103242
H2315346	分析证书	23-09-01	I103242
D2319748	分析证书	23-05-08	I103242
D2319774	分析证书	23-05-08	I103242
D2319773	分析证书	23-05-08	I103242
J2218157	分析证书	22-10-21	I103242
H2212449	分析证书	22-08-31	I103242
H2212450	分析证书	22-08-31	I103242
F2215076	分析证书	22-07-01	I103242
E2207094	分析证书	22-05-13	I103242
C2209615	分析证书	22-03-12	I103242
C2209647	分析证书	22-03-12	I103242

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