trans-2,3-Dimethylacrylic acid (CAS 80-59-1) — formula C5H8O2, molecular weight 100.05 g/mol; category pharmaceutical intermediates and APIs.
| CAS Number | 80-59-1 |
|---|---|
| Molecular Formula | C5H8O2 |
| Molecular Weight | 100.05 g/mol |
| Melting Point | 62.5-64 °C |
| Boiling Point | 198.5 °C at 760 mm Hg, 95.0-96 °C at 11.5 mm Hg |
| LogP | 1 |
| Applications | Fragrance Ingredients |
| Category | Pharmaceutical Raw Materials |
Documented applications: Fragrance Ingredients.
trans-2,3-Dimethylacrylic acid is a pharmaceutical intermediate or API compound with CAS registry number 80-59-1 and molecular formula C5H8O2 (molecular weight 100.05 g/mol), belonging to the pharmaceutical intermediates and APIs segment of chemical raw materials.
CAS number: 80-59-1
Its molecular formula C5H8O2 comprises 5 C, 8 H, 2 O atoms.
Also known as: trans-2,3-Dimethylacrylic acid · 顺芷酸;惕格酸 · TIGLIC ACID
Category: pharmaceutical intermediates and APIs
The CAS registry number of trans-2,3-Dimethylacrylic acid is 80-59-1.
Molecular formula C5H8O2, molecular weight 100.05 g/mol.
It is also registered under: trans-2,3-Dimethylacrylic acid, 顺芷酸;惕格酸, TIGLIC ACID.
Recorded applications: Fragrance Ingredients.
Category: Pharmaceutical Raw Materials.
Independent reference data for trans-2,3-Dimethylacrylic acid (CAS 80-59-1), compiled from public chemistry databases.
| 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.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 顺芷酸;惕格酸