3-methoxypropionic acid (CAS 2544-06-1) in Industrial Chemicals: Properties and Specification Checks
3-methoxypropionic acid (CAS 2544-06-1; InChIKey YSIKHBWUBSFBRZ-UHFFFAOYSA-N) is a chemical raw material used in Industrial Chemicals, with formula C4H8O3 and molecular weight 104.1 g/mol. This page lists database-verifiable properties, what those values imply for formulation and QC, and a specification checklist for Industrial Chemicals applications.
Key takeaways
- XLogP = -0.4 sits in an intermediate range: solubility cannot be assumed from experience. Run a bench test at the target pH and temperature and specify measured solubility as the acceptance criterion.
- TPSA 46 Ų and 1 H-bond donors / 3 acceptors mean a small polar surface area usually favours compatibility with non-polar resins and oils.
- Molecular weight 104.1 g/mol: 1 mol = 104.1 g. Use this for stoichiometric, neutralisation or substitution calculations — never substitute a related material by mass alone. Accurate mass 104.047344113 supports HRMS identification (add a proton for [M+H]+).
- InChIKey YSIKHBWUBSFBRZ-UHFFFAOYSA-N is the reliable cross-database identifier — more dependable than a trade or common name for ruling out hydrate/anhydrous and same-name-different-substance mix-ups.
Published properties of 3-methoxypropionic acid (by CAS 2544-06-1)
| Property | Value |
|---|---|
| Molecular formula | C4H8O3 |
| Molecular weight | 104.1 g/mol |
| Accurate mass | 104.047344113 |
| IUPAC name | 3-methoxypropanoic acid |
| InChIKey | YSIKHBWUBSFBRZ-UHFFFAOYSA-N |
| XLogP | -0.4 |
| Topological polar surface area | 46.5 Ų |
| H-bond donors / acceptors | 1 / 3 |
| Rotatable bonds | 3 |
| Heavy atoms | 7 |
Computed values above: PubChem CID 134442; melting/boiling points, where shown, come from the site product page.
What the numbers mean in practice
| Aspect | Evidence and actionable conclusion |
|---|---|
| Solubility & compatibility | XLogP = -0.4 sits in an intermediate range: solubility cannot be assumed from experience. Run a bench test at the target pH and temperature and specify measured solubility as the acceptance criterion. |
| Molecular polarity | TPSA 46 Ų and 1 H-bond donors / 3 acceptors mean a small polar surface area usually favours compatibility with non-polar resins and oils. |
| Dosing & analytical checks | Molecular weight 104.1 g/mol: 1 mol = 104.1 g. Use this for stoichiometric, neutralisation or substitution calculations — never substitute a related material by mass alone. Accurate mass 104.047344113 supports HRMS identification (add a proton for [M+H]+). |
| Substance identity | InChIKey YSIKHBWUBSFBRZ-UHFFFAOYSA-N is the reliable cross-database identifier — more dependable than a trade or common name for ruling out hydrate/anhydrous and same-name-different-substance mix-ups. |
| Crystallisation & incoming QC | 3 rotatable bonds: flexible molecules often crystallise slowly and form solvates. If caking or a broad melting range appears, check polymorph and residual solvent before rejecting the assay. |
Specification checklist for Industrial Chemicals use
| Check | Why it matters | How to verify |
|---|---|---|
| Batch baseline (CAS 2544-06-1) | Product-specific values to check line by line against the COA and specification; salts and hydrates differ | 分子量 104.1 g/mol; XLogP -0.4; TPSA 46 Ų; InChIKey YSIKHBWUBSFBRZ-UHFFFAOYSA-N |
| Specification & method | Assay basis can differ for the same name | State indices, test method and acceptance rules in the contract |
| Impurities & lot consistency | Trace impurities often explain performance differences | Request impurity profiles and recent COAs; compare key indices |
| Identity check | Same-name, salt-form and hydrate confusion causes dosing errors | Cross-check CAS and InChIKey; confirm by spectroscopy where needed |
| Packaging, storage & retest | Transit conditions change the state on arrival | Check SDS storage and retest date; retain and retest on arrival |
Frequently asked questions
What are the formula, molecular weight and identifiers of 3-methoxypropionic acid (CAS 2544-06-1)?
Formula C4H8O3, molecular weight 104.1 g/mol; accurate mass 104.047344113. CAS 2544-06-1 resolves the substance across PubChem and ChemSpider; InChIKey YSIKHBWUBSFBRZ-UHFFFAOYSA-N distinguishes same-name substances, salts and hydrates. Use the molecular weight for stoichiometric conversion; purity and grade follow the batch COA.
Is 3-methoxypropionic acid suitable for Industrial Chemicals applications, and what should be checked first?
Three checks: (1) the regulatory grade and production licence for the intended use; (2) impurity and safety indices plus test methods on the batch COA; (3) identity via CAS and substance identifiers to rule out hydrate/anhydrous or salt/free-form mix-ups. With XLogP -0.4 and TPSA 46 Ų, validate aqueous versus oil-phase dispersion by a bench test before fixing the addition method.
How is the dosage of 3-methoxypropionic acid calculated from molecular weight?
At 104.1 g/mol, 1 mol = 104.1 g. Blending, substitution and neutralisation should be calculated on molar equivalence, not by substituting mass parts of a related material. For hydrates or salts, adjust for active content and water of crystallisation from the COA.
What incoming-QC tests apply to 3-methoxypropionic acid on arrival?
At minimum: match the COA lot to the goods; retest assay and loss on drying / water; confirm identity via InChIKey YSIKHBWUBSFBRZ-UHFFFAOYSA-N or spectroscopy; retain a sample with opening conditions logged. Caking, colour shift or a broad melting range should trigger polymorph and residual-solvent checks.
Related materials
- 3 1 1 dimethyl allyl herniarin（CAS 20958-63-8）：shares the 'meth' parent fragment — compare formula and molecular weight to identify salt, ester or hydrate form
- 3 1 1 dimethylallyl 8 hydroxy 7 methoxycoumarin（CAS 61899-42-1）：shares the 'methoxy' core; before substituting, check the CAS and molecular-weight gap, as salt formation adds a counter-ion
- 3 1 1 dimethylethoxy pregn 5 ene 20 carbonitrile（CAS 62623-47-6）：belongs to the same 'ethoxypr' series — confirm it is the same CAS; salt and free-form assays are not interchangeable by mass
- 3 1 1 dimethylethoxy 20 hydroxypregn 5 ene 20 carbonitrile（CAS 62623-51-2）：shares the 'ethoxy' parent fragment — compare formula and molecular weight to identify salt, ester or hydrate form
- 3 1 1 2 2 tetrafluoroethoxy benzoic acid（CAS 70126-48-6）：shares the 'ethoxy' core; before substituting, check the CAS and molecular-weight gap, as salt formation adds a counter-ion
- 3 1 1 dimethylethoxy methyl heptane（CAS 83704-03-4）：belongs to the same 'ethoxy' series — confirm it is the same CAS; salt and free-form assays are not interchangeable by mass
For side-by-side comparison see site search for 3-methoxypropionic acid, or browse the Organic Chemicals directory.
Supply & compliance
Jinan Shenghe Chemical Co., Ltd. supplies industrial and fine chemicals. When enquiring, state the product name, CAS, target grade and packaging; COA, SDS and technical data sheets are available with the shipment. Contact: info@chemsp.cn | +86-18553102138. This page is technical information for industrial raw materials; regulated food, feed, cosmetic or pharmaceutical uses require the corresponding grade and compliance with local rules.
Data sources
Source: PubChem computed properties, CID 134442 (https://pubchem.ncbi.nlm.nih.gov/compound/134442), accessed 2026-11-14; melting/boiling points, where shown, come from the site product page. Hydrates and salts carry different values — verify by CAS and InChIKey.
Related Products
- 3 1 1 dimethyl allyl herniarin (CAS 20958-63-8)
- 3 1 1 dimethylallyl 8 hydroxy 7 methoxycoumarin (CAS 61899-42-1)
- 3 1 1 dimethylethoxy pregn 5 ene 20 carbonitrile (CAS 62623-47-6)
- 3 1 1 dimethylethoxy 20 hydroxypregn 5 ene 20 carbonitrile (CAS 62623-51-2)
- 3 1 1 2 2 tetrafluoroethoxy benzoic acid (CAS 70126-48-6)
- 3 1 1 dimethylethoxy methyl heptane (CAS 83704-03-4)