苯乙酸甲酯 - CAS号 101-41-7

物化性质

熔点：

107-115 °C
沸点：

218 °C (lit.)
密度：

1.066 g/mL at 20 °C (lit.)
闪点：

195 °F
溶解度：

可溶于氯仿（少许）、甲醇（少许）
LogP：

1.91-2.09 at 21.9-25℃
物理描述：

Colourless to nearly colourless liquid; intense odour suggestive of honey and jasmine
颜色/状态：

Colorless liquid
气味：

Honey, jasmine odor
味道：

Honey, Jasmine
蒸汽密度：

5.18 (Air = 1)
蒸汽压力：

0.13 mm Hg at 20 °C
稳定性/保质期：
1. 避免与强氧化剂接触。
2. 存在于烤烟烟叶、白肋烟烟叶、香料烟烟叶中。
3. 天然存在于可可、咖啡、草莓中。
分解：

When heated to decomposition it emits acrid smoke and irritating fumes.
气味阈值：

Detection: 25 ppb
折光率：

Index of refraction: 1.503-1.509
保留指数：

1143;1150;1141;1148;1155;1144;1156;1139.02;1140.48;1142.07;1143.76;1145.6;1147.51;1149.57;1151.74;1154.04;1156.39;1158.7;1142;1160;1170;1117;1154;1150;1133;1154;1144;1144;1144;1145;1143;1144;1155;1149;1149;1149.3

计算性质

辛醇/水分配系数(LogP)：

1.8
重原子数：

11
可旋转键数：

3
环数：

1.0
sp3杂化的碳原子比例：

0.22
拓扑面积：

26.3
氢给体数：

0
氢受体数：

2

ADMET

代谢

在国际风味工业组织（IOFI）的赞助下，初步研究旨在建立26种有机醇和酸的酯（异戊基 furylpropanoate，乙基环己基propanoate，烯丙基己酸酯，苄基 2-甲基丁酸酯，间-甲苯基苯乙酸酯，香叶基醋酸酯，苄基苯乙酸酯，乙基 furylpropanoate，烯丙基苯乙酸酯，异戊基苯乙酸酯，乙基癸酸酯，苄基肉桂酸酯，甲基苯乙酸酯，邻-甲苯基醋酸酯，香叶基苯乙酸酯，苄基醋酸酯，异丙基苯乙酸酯，异丙基丁酸酯，异戊基醋酸酯，1,3-二甲基丁基醋酸酯，乙基醋酸酯，苄基tiglate，烯丙基tiglate，甲基苯乙腈，甲基-N-甲基苯乙腈和二甲基苄基甲醇醋酸酯）的相对酶促水解速率。在大多数情况下，所选的酯被胰酶迅速水解。对8种酯（异戊基醋酸酯，乙基醋酸酯，烯丙基tiglate，1,3-二甲基丁基醋酸酯，苄基tiglate，甲基-N-甲基苯乙腈，甲基苯乙腈和二甲基苄基甲醇醋酸酯）未迅速水解，使用猪空肠和肝脏的整个匀浆进行了额外的调查。根据所用酶源的不同，风味酯的体外水解程度有较大差异。在体外迅速水解的酯也可能在完整的动物体内轻易降解。

Under the auspices of the International Organization of the Flavor Industry (IOFI), preliminary studies were designed to establish the relative rates of enzymic hydrolysis of 26 esters of organic alcohols and acids of various structural configurations (iso-amyl furylpropanoate, ethyl cyclohexylpropanoate, allyl hexanoate, benzyl 2-methylbutanoate, m-cresyl phenylacetate, citronellyl acetate, benzylphenylacetate, ethylfurylpropanoate, allylphenylacetate, isoamylphenylacetate, ethyldecanoate, benzylcinnamate, methylphenylacetate, o-cresyl acetate, citronellylphenylacetate, benzylacetate, isopropylphenylacetate, isopropylbutanoate, isoamylacetate, 1,3-dimethylbutyl acetate, ethylacetate, benzyltiglate, allyltiglate, methylanthranilate, methyl-N-methylanthranilate and dimethylbenzylcarbinylacetate). In the majority of cases, the selected esters were hydrolyzed rapidly by pancreatin. Additional investigations were undertaken on 8 esters (isoamylacetate, ethylacetate, allyltiglate, 1,3-dimethylbutylacetate, benzyltiglate, methyl-N-methylanthranilate, methylanthranilate and dimethylbenzylcarbinyl acetate) not rapidly hydrolyzed using whole homogenates of pig jejunum and liver. There was wide variation in the degree of in vitro hydrolysis of flavoring esters depending on the source of enzymes used. Those esters hydrolyzed rapidly in vitro will possibly also be degraded readily in the intact animal.