异丁酸芳樟酯

异丁酸芳樟酯 基本信息
CAS号 78-35-3 分子式 C14H24O2
分子量 224.33900 精确质量  224.17800
PSA  26.30000 LogP  3.87670

基本信息 展开↓

CAS号:
78-35-3
3D弹球模型:
立即前往扯扯看
分子式:
C14H24O2
分子量:
224.33900
中文名称:
异丁酸芳樟酯
英文名称:
Linalyl Isobutyrate
中文别名:
异丁酸芳樟酯;
3,7-二甲基-1,6-辛二烯-3-醇异丁酸酯;
1-乙烯基-1,5-二甲基-4-己烯基异丁酸酯;
2-甲基-1-乙烯基-1,5-二甲基-4-己烯醇丙酸酯
英文别名:
Linalyl Isobutyrate;
3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate
精确分子量/精确质量:
224.17800
极性分子表面积/PSA:
26.30000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
EINECS:
201-108-2
InChI:
The Key: JZIARAQCPRDGAC-UHFFFAOYSA-N

物化性质展开↓

密度:
0.89g/cm3
沸点:
261.3ºC at 760 mmHg
闪点:
73.3ºC
折射率:
1.453

安全信息展开↓

海关代码:
2915600000
安全说明:
S26-S37/39
危险标志:
Xi

合成路线查看所有的合成路线

  • 78-70-6

    芳樟醇

  • +

  • 79-30-1

    异丁酰氯

  • ~78%

  • 78-35-3

    异丁酸芳樟酯

  • 29171-20-8

    3,7-二甲基-6-辛烯-1-炔基-3-醇

  • 78-35-3

    异丁酸芳樟酯

  • 74589-81-4

    74589-81-4

  • 78-35-3

    异丁酸芳樟酯

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NQ4610000
CHEMICAL NAME :
Isobutyric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester
CAS REGISTRY NUMBER :
78-35-3
BEILSTEIN REFERENCE NO. :
1726378
LAST UPDATED :
199712
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C14-H24-O2
MOLECULAR WEIGHT :
224.38
WISWESSER LINE NOTATION :
1Y1&VOX1&1U1&3UY1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>36300 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Gastrointestinal - hypermotility, diarrhea Skin and Appendages - hair
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 2,327,1964
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
15100 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - excitement Skin and Appendages - hair
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 2,327,1964
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
>5 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 13,835,1975 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X6903 No. of Facilities: 1102 (estimated) No. of Industries: 5 No. of Occupations: 9 No. of Employees: 11615 (estimated) No. of Female Employees: 8723 (estimated)

海关数据查看详细

中国海关编码:2915600000

概述:
HS:2915600000 丁酸、戊酸及其盐和酯 增值税率:17.0% 退税率:9.0% 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
摘要/Summary:
2915600000 butanoic acids and pentanoic acids and their salts and esters VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

分子结构与计算化学数据展开↓

计算化学数据


1.疏水参数计算参考值(XlogP):4.3

2.氢键供体数量:0

3.氢键受体数量:2

4.可旋转化学键数量:7

5.互变异构体数量:无

6.拓扑分子极性表面积:26.3

7.重原子数量:16

8.表面电荷:0

9.复杂度:273

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:1

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

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  • 78-70-6

    芳樟醇

  • 79-30-1

    异丁酰氯

  • 74589-81-4

    N/A

  • 29171-20-8

    CAS号:29171-20-8

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