CAS: 2084-19-7; Pentane-2-Thiol

该化合物是一种多用途有机化合物,含有含硫的功能组,是合成各种含硫衍生物的关键中间体,其毒性低和纯度高,使其适用于制药,农业和石化工业.其独特的化学特性,包括其进行核循环替代反应的能力,促进了其在这些领域的有效性.

英文名称Pentane-2-Thiol
中文名称2-戊硫醇
IUPAC名称pentane-2-thiol
其它别名1-Methylbutanethiol; 1-Methylbutyl Hydrosulfide; Pentane-2-Thiol; 2-Pentanethiol(7Ci,8Ci,9Ci); 2-Pentanethiol; 2-Mercapto Pentane; Sec-Amyl Mercaptan; 2-Pentanethiol 97+%
CAS编号2084-19-7
MFCD编号:MFCD00053516
EINECS号:218-224-4
分子式:C5H12S
分子量:104.22
产品CID: 1060372
产品分类香精与香料 → 合成香料 → 硫醇类香料

相似结构搜索
产品信息参考;;;;
InChIKey: QUSTYFNPKBDELJ-UHFFFAOYNA-N
InChI=1/C5H12S/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3…
计算化学: 氢键受体数1.0氢键供体数1.0可旋转键数2.0

物理性质

熔点-169 °C
沸点114.8 °C at 760 mmHg
闪点15 °C
密度0.83 g/cm3
pKa:10.96±0.10(预测)
PSA:38.8
LogP:2.1048
折射率n20/D 1.4410(文献)
蒸汽压23.2mmHg at 25°C
溶解性slightly soluble in water; soluble in alcohol
外观形态液体
储存条件 Inert atmosphere, 2-8°C
产品应用该化合物用作面包食品(0.06-0.1毫克/千克);冷冻奶制品和奶制品替代品(0.02-0.06毫克/公斤);肉制品,果汁,果酱,果冻,果醬,酱,快咖啡和茶(0.005-0.05毫克/KG);糖罐头(0.05-0.1 MG/KNG);布丁,胶条甜点,零食,甜辣酱(0.01-0.05 MGS/KK);汤,奶制品,奶酪(0.001-0.01毫克/克);非酒精饮料,水果冰(0.04 MGG/公斤));酒精饮料(0.02-0.03 MGBG/千克;早餐麦片(0.0205毫克/GG);脂肪和油(0.005-0.02 MGMG/GK);糖果,甜食,糖,糖腐蚀(0.02%-0.1 毫克/KG);硬罐(0.03-0.01 MGMBG/K);口香口服(0.01-0.01-0.1 MK).
性质描述沸点101°C,密度0.827g/mLat25°C,折光率n20/D1.4410,闪点80°F

MSDS等安全信息

GHS象形图
GHS符号GHS02 & GHS07;
注释: Flame & Exclamation mark
危险类别易燃液体类别2
特定目标器官毒性 - 单次接触类别3
皮肤腐蚀/刺激类别2
严重眼刺激类别2
急性毒性类别4(吸入)
急性毒性类别4(经皮)
急性毒性类别4(经口)
严重眼刺激类别2A
警示词Danger(危险)
危险描述H225 |高度易燃液体和蒸气.
H335 |可能引起呼吸道刺激.
H315 |造成皮肤刺激.
H319 |造成严重眼刺激.
H332 |吸入有害.
H312 |皮肤接触有害.
H302 |吞咽有害.
防范说明P210-P233-P235-P240-P241-P242-P243-P260-P261-P264-P271-P280-P302+P352-P303+P361+P353-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P370+P378-P403-P403+P233-P403+P235-P405-P501
危险等级3.1
UN编号UN 1993 3/PG 3
危险品标志Xi
包装等级II
安全声明26-36
危险类别码10-36/37/38
WGK Germany3

欧盟法规

ECHA物质ECHA物质C&L通报REACH预注册

上下游产品

合成工艺路线路线简述

2-戊醇置于吡啶,Lithium Aluminium Tetrahydride体系中,用乙醚,N,N-二甲基甲酰胺用作溶剂,化学反应 4.0H,反应生成2-戊硫醇
参考文献:Structure-odor Correlations In Homologous Series Of Alkanethiols And Attempts To Predict Odor Thresholds By 3D-Qsar Studies
标题:Structure-odor Correlations In Homologous Series Of Alkanethiols And Attempts To Predict Odor Thresholds By 3D-Qsar Studies
摘要:Homologous Series Of Alkane-1-Thiols,Alkane-2-Thiols,Alkane-3-Thiols,2-Methylalkane-1-Thiols,2-Methylalkane-3-Thiols,2-Methylalkane-2-Thiols,And Alkane-1,-Dithiols Were Synthesized To Study The Influence Of Structural Changes On Odor Qualities And Odor Thresholds. In Particular,The Odor Thresholds Were Strongly Influenced By Steric Effects: In All Homologous Series A Minimum Was Observed For Thiols With Five To Seven Carbon Atoms,Whereas Increasing The Chain Length Led To An Exponential Increase In The Odor Threshold. Tertiary Alkanethiols Revealed Clearly Lower Odor Thresholds Than Found For Primary Or Secondary Thiols,Whereas Neither A Second Mercapto Group In The Molecule Nor An Additional Methyl Substitution Lowered The Threshold. To Investigate The Impact Of The Sh Group,Odor Thresholds And Odor Qualities Of Thiols Were Compared To Those Of The Corresponding Alcohols And (Methylthio)Alkanes. Replacement Of The Sh Group By An Oh Group As Well As S-Methylation Of The Thiols Significantly Increased The Odor Thresholds. By Using Comparative Molecular Field Analysis,A 3D Quantitative Structureactivity Relationship Model Was Created,Which Was Able To Simulate The Odor Thresholds Of Alkanethiols In Good Agreement With The Experimental Results. NMR And Mass Spectrometric Data For 46 Sulfur-Containing Compounds Are Additionally Supplied.
Doi:10.1021/jf506135C