Vitamin B9 (CAS 59-30-3): Properties, Molar Dosing and a Sourcing Checklist
Vitamin B9 (CAS 59-30-3; InChIKey OVBPIULPVIDEAO-LBPRGKRZSA-N) is a chemical raw material used in Industrial Chemicals, with formula C19H19N7O6 and molecular weight 441.4 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 = -1.1 indicates a strongly hydrophilic substance: it disperses readily in aqueous systems, yet is hygroscopic — use moisture-barrier liners and re-test water content on arrival; for oil phases, solubilisation or salt formation must be evaluated first.
- TPSA 209 Ų and 6 H-bond donors / 1 acceptors mean a large polar surface area generally limits membrane permeation and solubility in non-polar media.
- Molecular weight 441.4 g/mol: 1 mol = 441.4 g. Use this for stoichiometric, neutralisation or substitution calculations — never substitute a related material by mass alone. Accurate mass 441.13968135 supports HRMS identification (add a proton for [M+H]+).
- InChIKey OVBPIULPVIDEAO-LBPRGKRZSA-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 Vitamin B9 (by CAS 59-30-3)
| Property | Value |
|---|---|
| Molecular formula | C19H19N7O6 |
| Molecular weight | 441.4 g/mol |
| Accurate mass | 441.13968135 |
| IUPAC name | (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid |
| InChIKey | OVBPIULPVIDEAO-LBPRGKRZSA-N |
| XLogP | -1.1 |
| Topological polar surface area | 209 Ų |
| H-bond donors / acceptors | 6 / 10 |
| Rotatable bonds | 9 |
| Heavy atoms | 32 |
| Melting point (product page) | 250 °C |
Computed values above: PubChem CID 135398658; 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 = -1.1 indicates a strongly hydrophilic substance: it disperses readily in aqueous systems, yet is hygroscopic — use moisture-barrier liners and re-test water content on arrival; for oil phases, solubilisation or salt formation must be evaluated first. |
| Molecular polarity | TPSA 209 Ų and 6 H-bond donors / 1 acceptors mean a large polar surface area generally limits membrane permeation and solubility in non-polar media. |
| Dosing & analytical checks | Molecular weight 441.4 g/mol: 1 mol = 441.4 g. Use this for stoichiometric, neutralisation or substitution calculations — never substitute a related material by mass alone. Accurate mass 441.13968135 supports HRMS identification (add a proton for [M+H]+). |
| Substance identity | InChIKey OVBPIULPVIDEAO-LBPRGKRZSA-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 | 9 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 59-30-3) | Product-specific values to check line by line against the COA and specification; salts and hydrates differ | 分子量 441.4 g/mol; XLogP -1.1; TPSA 209 Ų; InChIKey OVBPIULPVIDEAO-LBPRGKRZSA-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 Vitamin B9 (CAS 59-30-3)?
Formula C19H19N7O6, molecular weight 441.4 g/mol; accurate mass 441.13968135. CAS 59-30-3 resolves the substance across PubChem and ChemSpider; InChIKey OVBPIULPVIDEAO-LBPRGKRZSA-N distinguishes same-name substances, salts and hydrates. Use the molecular weight for stoichiometric conversion; purity and grade follow the batch COA.
Is Vitamin B9 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 -1.1 and TPSA 209 Ų, validate aqueous versus oil-phase dispersion by a bench test before fixing the addition method.
How is the dosage of Vitamin B9 calculated from molecular weight?
At 441.4 g/mol, 1 mol = 441.4 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 Vitamin B9 on arrival?
At minimum: match the COA lot to the goods; retest assay and loss on drying / water; confirm identity via InChIKey OVBPIULPVIDEAO-LBPRGKRZSA-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
- 1 0 dodecyl rac glycerol（CAS 1561-07-5）：CAS 1561-07-5: listed in the same Industrial Chemicals directory — compare grade, test method and COA items
- 1 1 1 1 2 2 tetrafluoroethylene bis oxy bis 1 2 2 trifluoroe（CAS 1998-53-4）：CAS 1998-53-4: a separate CAS entry; compare impurity limits and packaging conditions for Industrial Chemicals use
- 1 1 1 1 2 2 tetrafluoro 1 2 ethanediyl bis 2 2 3 3 tetrafluo（CAS 35207-94-4）：CAS 35207-94-4: when used in Industrial Chemicals formulations, confirm addition order by a bench test before dosing
- 1 1 1 1 2 2 tetrafluoro 1 2 ethanediyl bis 2 chloro 2 3 3 tr（CAS 35208-02-7）：CAS 35208-02-7: listed in the same Industrial Chemicals directory — compare grade, test method and COA items
- 0 0 0 tris 4 isocyanatophenyl thiophosphate（CAS 4151-51-3）：CAS 4151-51-3: a separate CAS entry; compare impurity limits and packaging conditions for Industrial Chemicals use
- 1 1 1 1 2 3 propanetriyltris oxy trisoctadecane（CAS 6076-42-2）：CAS 6076-42-2: when used in Industrial Chemicals formulations, confirm addition order by a bench test before dosing
For side-by-side comparison see site search for Vitamin B9, 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 135398658 (https://pubchem.ncbi.nlm.nih.gov/compound/135398658), 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
- 1 0 dodecyl rac glycerol (CAS 1561-07-5)
- 1 1 1 1 2 2 tetrafluoroethylene bis oxy bis 1 2 2 trifluoroe (CAS 1998-53-4)
- 1 1 1 1 2 2 tetrafluoro 1 2 ethanediyl bis 2 2 3 3 tetrafluo (CAS 35207-94-4)
- 1 1 1 1 2 2 tetrafluoro 1 2 ethanediyl bis 2 chloro 2 3 3 tr (CAS 35208-02-7)
- 0 0 0 tris 4 isocyanatophenyl thiophosphate (CAS 4151-51-3)
- 1 1 1 1 2 3 propanetriyltris oxy trisoctadecane (CAS 6076-42-2)