顺芷酸;惕格酸（CAS 80-59-1）：分子式 C5H8O2、分子量 100.12；类别 医药中间体及原料药。
| CAS号 | 80-59-1 |
|---|---|
| 分子式 | C5H8O2 |
| 分子量 | 100.12 |
| 熔点 | 62.5-64 °C |
| 沸点 | 198.5 °C at 760 mm Hg, 95.0-96 °C at 11.5 mm Hg |
| LogP | 1 |
| 类别 | 医药原料 |
顺芷酸;惕格酸 是一种医药中间体或原料药类化合物，登记 CAS 号为 80-59-1，分子式 C5H8O2（分子量 100.12），归属于医药中间体及原料药大类化工原料。
登记 CAS 号：80-59-1
其分子式 C5H8O2 由 5 个碳、8 个氢、2 个氧 组成。
别名/同义词：顺芷酸;惕格酸 · trans-2,3-Dimethylacrylic acid · TIGLIC ACID
所属分类：医药中间体及原料药
顺芷酸;惕格酸 的 CAS 登记号为 80-59-1。
分子式 C5H8O2，分子量 100.12。
别名/同义词：顺芷酸;惕格酸、trans-2,3-Dimethylacrylic acid、TIGLIC ACID。
所属分类：医药原料。
顺芷酸;惕格酸（CAS 80-59-1）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 80-59-1 |
|---|---|
| PubChem CID | 125468 |
| Molecular formula | C5H8O2 |
| Molecular weight | 100.05 g/mol |
| IUPAC name | (E)-2-methylbut-2-enoic acid |
| InChIKey | UIERETOOQGIECD-ONEGZZNKSA-N |
| UNII (FDA) | I5792N03HC |
| ChEBI ID | CHEBI:9592 |
| FEMA number | 3599 |
| JECFA number | 1205 |
| Molecular Weight | 100.12 |
|---|---|
| XLogP3 | 1 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 100.052429494 |
| Monoisotopic Mass | 100.052429494 |
| Topological Polar Surface Area | 37.3 |
| Heavy Atom Count | 7 |
| Boiling Point | 198.5 °C at 760 mm Hg, 95.0-96 °C at 11.5 mm Hg |
|---|---|
| Boiling Point | 95.00 to 96.00 °C. @ 12.00 mm Hg |
| Melting Point | 62.5-64 °C |
| Melting Point | 61 - 65 °C |
| Solubility | 1 mg/mL |
| Density | 0.972 |
| Density | Density: 0.9641 g/cu cm at 76 °C |
| Vapor Pressure | 1.33X10-1 mm Hg at 25 °C |
| Dissociation Constants | pKa = 4.96 at 18 °C |
| Dissociation Constants | pk = 5.02 at 25 °C |
TIGLIC ACID; 80-59-1; (E)-2-Methylbut-2-enoic acid; Tiglinic acid; trans-2,3-Dimethylacrylic acid; trans-2-Methyl-2-butenoic acid; trans-2-Methylcrotonic acid; (E)-2,3-Dimethylacrylic acid; (E)-2-Methyl-2-butenoic acid; (E)-2-Methylcrotonic acid; 2-Butenoic acid, 2-methyl-, (2E)-; Crotonic acid, 2-methyl-, (E)-; 2-Butenoic acid, 2-methyl-, (E)-; 2,3-Dimethylacrylic acid, (E)-; FEMA No. 3599; trans-alpha,beta-Dimethylacrylic acid
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Savory No safety concern at current levels of intake when used as a flavouring agent |
|---|
| Reported hazard statements | H315 (97.1%), H319 (97.2%) |
|---|
H315 (97.1%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (97.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
TIGLIC ACID is identified by CAS 80-59-1, molecular formula C5H8O2 and molecular weight 100.05 g/mol. UNII I5792N03HC; ChEBI 9592; InChIKey UIERETOOQGIECD-ONEGZZNKSA-N. Boiling Point: 198.5 °C at 760 mm Hg, 95.0-96 °C at 11.5 mm Hg; Boiling Point: 95.00 to 96.00 °C. @ 12.00 mm Hg; Melting Point: 62.5-64 °C.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: trans-2,3-Dimethylacrylic acid