123-44-4

• 常用中文名：2,2,4-三甲基-1-戊醇
• 常用英文名：1-Pentanol,2,2,4-trimethyl-
• CAS号：123-44-4
• 分子式：C₈H₁₈O
• 分子量：130.22800
• 发布时间：2018-02-17 08:00:00
• 更新时间：2024-01-08 07:39:26

名称

• 中文名: 2,2,4-三甲基-1-戊醇
• 英文名: 2.2.4-trimethyl-1-pentanol
• 中文别名: 2.2.4-三甲基-1-戊醇
• 英文别名: 2,2,4-Trimethylpentane-1-ol; 2,2,4-trimethyl-pentan-1-ol; 2,2,4-trimethylpentanol; diisobutyl alcohol; 2,2,4-trimethyl-1-pentano; 2,2,4-TRIMETHYL-1-PENTANOL

物化性质

• 密度: 0.821 g/cm3
• 沸点: 157.9ºC at 760 mmHg
• 分子式: C₈H₁₈O
• 分子量: 130.22800
• 闪点: 56.6ºC
• 精确质量: 130.13600
• PSA: 20.23000
• LogP: 2.05100
• 蒸汽压: 0.961mmHg at 25°C
• 折射率: 1.425
• 分子结构:

  1、 摩尔折射率：40.57

  2、 摩尔体积（cm³/mol）：158.5

  3、 等张比容（90.2K）：359.6

  4、 表面张力（dyne/cm）：26.4

  5、 极化率（10-24cm3）：16.08

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.4

  2.氢键供体数量:1

  3.氢键受体数量:1

  4.可旋转化学键数量:3

  5.互变异构体数量:无

  6.拓扑分子极性表面积20.2

  7.重原子数量:9

  8.表面电荷:0

  9.复杂度:74.6

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : SA7700000 CHEMICAL NAME : 1-Pentanol, 2,2,4-trimethyl- CAS REGISTRY NUMBER : 123-44-4 BEILSTEIN REFERENCE NO. : 1697386 LAST UPDATED : 199710 DATA ITEMS CITED : 5 MOLECULAR FORMULA : C8-H18-O MOLECULAR WEIGHT : 130.26 WISWESSER LINE NOTATION : Q1X1&1&1Y1&1 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : Standard Draize test ROUTE OF EXPOSURE : Administration onto the skin SPECIES OBSERVED : Rodent - rabbit REFERENCE : ATDAEI Acute Toxicity Data. Journal of the American College of Toxicology, Part B. (Mary Ann Liebert, Inc., 1651 Third Ave., New York, NY 10128) V.1- 1990- Volume(issue)/page/year: 1,194,1992 TYPE OF TEST : Standard Draize test ROUTE OF EXPOSURE : Administration into the eye SPECIES OBSERVED : Rodent - rabbit REFERENCE : ATDAEI Acute Toxicity Data. Journal of the American College of Toxicology, Part B. (Mary Ann Liebert, Inc., 1651 Third Ave., New York, NY 10128) V.1- 1990- Volume(issue)/page/year: 1,194,1992 ** ACUTE TOXICITY DATA ** TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 2140 uL/kg TOXIC EFFECTS : Sense Organs and Special Senses (Eye) - ptosis Behavioral - somnolence (general depressed activity) Behavioral - ataxia REFERENCE : ATDAEI Acute Toxicity Data. Journal of the American College of Toxicology, Part B. (Mary Ann Liebert, Inc., 1651 Third Ave., New York, NY 10128) V.1- 1990- Volume(issue)/page/year: 1,194,1992 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Administration onto the skin SPECIES OBSERVED : Rodent - rabbit DOSE/DURATION : 2830 uL/kg TOXIC EFFECTS : Behavioral - somnolence (general depressed activity) Gastrointestinal - changes in structure or function of salivary glands Kidney, Ureter, Bladder - other changes in urine composition REFERENCE : ATDAEI Acute Toxicity Data. Journal of the American College of Toxicology, Part B. (Mary Ann Liebert, Inc., 1651 Third Ave., New York, NY 10128) V.1- 1990- Volume(issue)/page/year: 1,194,1992

安全

• 海关编码: 2905199090

合成路线

39482-50-3 ~% 123-44-4

文献：Brannock Journal of the American Chemical Society, 1959 , vol. 81, p. 3379,3381

540-84-1 ~% 123-44-4 16325-63-6

文献：Nizova, Galina V.; Bolm, Carsten; Ceccarelli, Simona; Pavan, Chiara; Shul'pin, Georgiy B. Advanced Synthesis and Catalysis, 2002 , vol. 344, # 8 p. 899 - 905

540-84-1 ~% 123-44-4 5162-48-1 690-37-9

文献：Shul'pin, Georgiy B.; Kudinov, Aleksandr R.; Shul'pina, Lidia S.; Petrovskaya, Elena A. Journal of Organometallic Chemistry, 2006 , vol. 691, # 5 p. 837 - 845

540-84-1 ~% 123-44-4 5162-48-1 16325-63-6 详细

文献：Shul'pin, Georgiy B.; Golfeto, Camilla C.; Suess-Fink, Georg; Shul'pina, Lidia S.; Mandelli, Dalmo Tetrahedron Letters, 2005 , vol. 46, # 27 p. 4563 - 4567

4194-23-4 ~% 123-44-4

文献：Monsanto Chem.Co. Patent: US2889354 , 1955 ;

78-83-1 ~% 123-44-4

文献：Terentjew Bulletin de la Societe Chimique de France, 1925 , vol. <4>37, p. 1555

144-19-4 ~% 123-44-4

文献：Monsanto Chem.Co. Patent: US2889354 , 1955 ;

4100-09-8 ~% 123-44-4

文献：Monsanto Chem.Co. Patent: US2889354 , 1955 ;

61067-15-0 ~% 123-44-4

文献：Beckwith,A.L.J. Journal of the Chemical Society, 1962 , p. 2248 - 2257

上下游产品

上游产品  6
540-84-1 61067-15-0 4194-23-4 78-83-1
144-19-4 4100-09-8
下游产品  3
2371-06-4 13194-59-7 55290-87-4

海关

海关编码	2905199090
中文概述	2905199090. 其他饱和一元醇. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:5.5%. 普通关税:30.0%
申报要素	品名, 成分含量, 用途, 包装
Summary	2905199090. saturated monohydric alcohols. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%