2-methyloxolane-3-thiol

• ChemBase编号: 134872
• 分子式: C5H10OS
• 平均质量: 118.1973
• 单一同位素质量: 118.04523594
• SMILES: CC1C(CCO1)S
• Canonical SMILES: SC1CCOC1C
• InChI: InChI=1S/C5H10OS/c1-4-5(7)2-3-6-4/h4-5,7H,2-3H2,1H3
• InChIKey: DBPHPBLAKVZXOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyloxolane-3-thiol
• IUPAC传统名: 2-methyloxolane-3-thiol
• 别名: 2-甲基-3-四氢呋喃硫醇 溶液; 2-甲基-3-四氢呋喃硫醇; Tetrahydro-2-methyl-3-furanthiol; 2-Methyl-3-mercaptotetrahydrofuran; 2-Methyltetrahydrofuran-3-thiol; 2-Methyl-3-tetrahydrofuranthiol(cis-and trans-mixture); 1,4-Anhydro-2,5-dideoxy-3-thiopentitol; 2-methyloxolane-3-thiol; 2-Methyl-3-tetrahydrofuranthiol solution; 2-Methyl-3-tetrahydrofuranthiol

登记号

• CAS号: 57124-87-5
• EC号: 260-572-4
• MDL号: MFCD01632596
• PubChem SID: 24902120; 24901879; 162229148
• PubChem CID: 62128
• FEMA编号: 3787
• Flavis Number: 13.16

理论计算性质

• Acid pKa: 9.787928
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.86884123
• LogD (pH = 7.4): 0.8672158
• Log P: 0.86886203
• 摩尔折射率: 32.445 cm^3
• 极化性: 12.960278 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 160-168 °C(lit.); 187 °C
• 闪点: 107 °C; 123.8 °F; 224.6 °F; 51 °C
• 密度: 1.036 g/mL at 25 °C; 1.04 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.4330; n20/D 1.488(lit.)
• 疏水性(logP): 0.823
• 感官: caramel; sulfurous; alliaceous (onion, garlic); coffee; meaty; sulfurous

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1993
• 德国WGK号: 2; 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 10-36/37/38
• 安全公开号: 16-26-36
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥97%; 95%
• 浓度: 1.0 wt. % in propylene glycol
• 级别: FG; Halal; Kosher
• Empirical Formula (Hill Notation): C5H10OS

详细说明

Sigma Aldrich - W550701

包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle

Sigma Aldrich - W378704

Biochem/physiol Actions
0.1% PG 时的气味 0.5ppm 时的味道
General description
天然存在：牛肉。
包装
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Toronto Research Chemicals - M330140

A compound used as flavor for meat, seafood, dairy, chocolate and coffee.

参考文献

• Xie, J., et al.: Food Sci. Tech. Int., 14, 329 (2008)