CAS 107-41-5: Complete Technical Profile
Hexylene Glycol / 2-Methyl-2,4-Pentanediol
The definitive CAS lookup reference: full chemical identity, physicochemical data, spectral identifiers, regulatory status, and global supplier information for CAS 107-41-5.
📋 Table of Contents
- What Is CAS 107-41-5?
- Complete Chemical Identity Data
- Full Physicochemical Properties Table
- Spectral & Structural Identifiers
- All Known Synonyms & Trade Names
- Regulatory Database Listings
- Safety Classification Summary
- Key Industrial & Cosmetic Applications
- How to Verify CAS 107-41-5 Quality
- Sourcing CAS 107-41-5 from China
- Frequently Asked Questions
1 📌 What Is CAS 107-41-5?
CAS 107-41-5 is the Chemical Abstracts Service (CAS) registry number uniquely assigned to 2-methyl-2,4-pentanediol - the branched aliphatic diol more widely known in commerce as hexylene glycol. The CAS number system, maintained by the American Chemical Society, assigns a permanent, unambiguous numerical identifier to every distinct chemical substance, making it the universal language of chemical commerce and regulation.
💡 Why CAS numbers matter: Trade names for the same chemical vary by region, supplier, and application sector. "Hexylene glycol," "MPD," "diolane," and "2-methylpentane-2,4-diol" all refer to the same molecule. The CAS number 107-41-5 eliminates all ambiguity - in procurement, customs declarations, regulatory filings, and quality testing documentation, the CAS number is the definitive identifier.
This profile consolidates all technical, regulatory, and commercial data associated with CAS 107-41-5 into a single authoritative reference page. For broader context on applications and market uses, see: What Is 2-Methyl-2,4-Pentanediol? Uses, Properties & Industry Overview →
2 🔬 Complete Chemical Identity Data
| Identifier | Value |
|---|---|
| CAS Number | 107-41-5 |
| Preferred IUPAC Name | 2-methylpentane-2,4-diol |
| Common / Trade Name | Hexylene glycol |
| Abbreviation | MPD |
| Molecular Formula | C₆H₁₄O₂ |
| Molecular Weight | 118.17 g/mol |
| EINECS Number | 203-489-0 |
| EC Number | 203-489-0 (same as EINECS) |
| PubChem CID | 11593 |
| ChemSpider ID | 13839042 |
| INCI Name (cosmetics) | HEXYLENE GLYCOL |
| ECHA Substance Page | ECHA - Substance Information 100.003.148 → |
| NIST WebBook | NIST WebBook - CAS 107-41-5 → |
3 📊 Full Physicochemical Properties Table
The following table compiles the most comprehensive set of physicochemical data available for CAS 107-41-5, drawn from peer-reviewed literature, NIST WebBook, and supplier technical datasheets.
| Property | Value | Conditions / Notes |
|---|---|---|
| Appearance | Colourless to pale yellow liquid | Mild characteristic odour |
| Boiling Point | 197–198 °C | At 101.3 kPa (1 atm) |
| Melting Point | −50 °C | Liquid at all normal storage temperatures |
| Density | 0.921 g/cm³ | At 20 °C |
| Refractive Index (nD) | 1.4225 | At 20 °C (D line); key purity indicator |
| Dynamic Viscosity | ~36 mPa·s | At 25 °C |
| Flash Point | 88 °C | Closed cup (Pensky-Martens) |
| Auto-ignition Temperature | ~306 °C | At atmospheric pressure |
| Vapour Pressure | <0.1 hPa | At 20 °C; negligible at ambient temperature |
| Water Solubility | Completely miscible | In all proportions at 20 °C |
| LogP (octanol/water) | 0.58 | Experimentally determined; balanced amphiphilicity |
| Surface Tension | ~29 mN/m | At 25 °C |
| pKa (hydroxyl) | ~14.8 (C-2, tertiary –OH); ~15.2 (C-4, secondary –OH) | Estimated; weakly acidic alcohols |
| Specific Heat Capacity | ~2.3 J/(g·K) | At 25 °C (estimated from group contribution) |
| Flammability limits (LEL/UEL) | ~1.1% / ~8.0% v/v | Applicable only above flash point temperature |
| Evaporation Rate (vs. n-BuAc=1) | <0.01 | Very slow evaporation - key for coalescent function |
📌 Reference sources: NIST WebBook CAS 107-41-5; PubChem CID 11593; Sinolook Chemical technical datasheet. For COA and specification sheet, visit our product page →
4 🔭 Spectral & Structural Identifiers
For quality verification, customs classification, and research purposes, the following spectral and structural identifiers provide definitive confirmation of CAS 107-41-5 identity.
| Identifier Type | Value | Use / Notes |
|---|---|---|
| Canonical SMILES | CC(O)CC(C)(C)O | Standard connectivity notation |
| Isomeric SMILES (R-form) | C[C@@H](O)CC(C)(C)O | Stereodescriptor for (R)-enantiomer at C-4 |
| InChI | InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3 | International Chemical Identifier (standard) |
| InChI Key | FRJJJAKBRKUSLL-UHFFFAOYSA-N | Hashed key for database searching |
| IR Key Absorptions | 3200–3400 cm⁻¹ (broad –OH stretch); 2870–2970 cm⁻¹ (C–H stretch); 1050–1150 cm⁻¹ (C–O stretch) | Characteristic diol IR signature |
| ¹H NMR Key Signals (CDCl₃) | δ 1.18 (d, 3H, CH₃ at C-5); 1.19 & 1.21 (s, 6H, gem-dimethyl at C-2); 1.5–1.7 (m, 2H, CH₂ at C-3); 3.7–3.9 (m, 1H, CH at C-4) | Characteristic splitting pattern confirms structure |
| Mass Spectrum (EI) Key Fragments | m/z 118 (M⁺, weak); 100 (M−H₂O); 83; 59 (base peak, (CH₃)₂C=OH⁺) | Loss of water characteristic of diols; base peak at 59 diagnostic |
| GC Retention Index (Kovats) | ~1118 (non-polar column, DB-1) | Useful for GC purity analysis method development |
Full spectral data (IR, MS, NMR) for CAS 107-41-5 are available from the NIST WebBook spectral library →
5 📝 All Known Synonyms & Trade Names
CAS 107-41-5 appears under many names across different industries, databases, and regions. The following is a comprehensive synonym list - essential for literature searching and cross-referencing supplier documentation.
📚 IUPAC & Systematic Names
• 2-methylpentane-2,4-diol (PIN)
• 2-methyl-2,4-pentanediol
• 4-methyl-4,2-pentanediol
• 2-methylpentylene glycol
🏭 Commercial & Trade Names
• Hexylene glycol (most common)
• MPD (2-methylpentanediol)
• Diolane
• Isol (older trade name)
🌸 Cosmetic / Regulatory Names
• HEXYLENE GLYCOL (INCI)
• Hexylene Glycol (CosIng)
• 己二醇 (Chinese INCI)
• ヘキシレングリコール (Japanese)
🔬 Research & Literature
• 2-Methyl-2,4-pentanediol
• α-Methyl-γ-methyl-1,3-butanediol
• 2,4-Pentanediol, 2-methyl-
• MPD ligand (crystallography)
💡 Crystallography note: In X-ray crystallography, MPD is widely used as a cryoprotectant and precipitant in protein crystallisation. In this context it is frequently abbreviated simply as "MPD" in PDB (Protein Data Bank) structure files and crystallisation condition databases - an entirely different application from its industrial/cosmetic uses, but using the same molecule.
6 🌍 Regulatory Database Listings
| Database / Regulation | Jurisdiction | Status | Registry / List Number |
|---|---|---|---|
| REACH Pre-registration / Registration | EU | ✅ Registered | EC 203-489-0 |
| SVHC Candidate List | EU ECHA | ✅ Not Listed | Not a Substance of Very High Concern |
| EU CosIng (Cosmetics) | EU | ✅ Listed | Not in Annex II/III (no restrictions) |
| TSCA Inventory | USA | ✅ Active | CAS 107-41-5 (active status) |
| IECSC | China | ✅ Listed | No import restrictions |
| ENCS | Japan | ✅ Listed | (2)-1009 |
| K-REACH / ECL | South Korea | ✅ Listed | No restrictions; registration above 1 t/yr |
| AIIC (AICIS) | Australia | ✅ Listed | Standard introduction category |
| DSL (CEPA) | Canada | ✅ Listed | No CEPA priority substance designation |
7 🛡️ Safety Classification Summary
⚠️ GHS Classification Summary for CAS 107-41-5
🔸 Flammable Liquid Cat. 4 - H227: Combustible liquid (flash point 88 °C)
🔸 Skin Irritation Cat. 3 - H316: Causes mild skin irritation
🔸 Eye Irritation Cat. 2 - H319: Causes serious eye irritation
✅ Signal Word: WARNING
✅ Not CMR, not PBT/vPvB, not an SVHC, not a skin sensitiser
Transport: UN 1987, Class 3, PG III | Full SDS: download from product page →
For the comprehensive safety guide including PPE, spill response, first aid, and waste disposal, see: 2-Methyl-2,4-Pentanediol Safety: SDS, Handling, Storage & Regulatory Compliance →
8 🏭 Key Industrial & Cosmetic Applications
🎨 Waterborne Coatings
Coalescent solvent reducing MFFT in latex systems; 3–8% dosage
🖨️ Printing Inks
Retarder & coupling solvent in water-based flexographic inks; 2–8%
⚙️ Hydraulic Fluids
Viscosity modifier & freeze-point depressant in HFC fluids; 35–50%
🌸 Personal Care
Humectant, solvent, preservative booster; 1–5% in leave-on products
🧹 Industrial Cleaners
Coupling agent in aqueous degreasers; replaces EGBE in many formulations
🔬 Crystallography
Cryoprotectant & precipitant in protein X-ray crystallography; high-purity grade required
Full application details: Industrial applications → | Personal care applications →
9 🔍 How to Verify CAS 107-41-5 Quality
When sourcing hexylene glycol, quality verification is essential - particularly for cosmetic, pharmaceutical, and high-purity synthesis applications. The following tests and specifications provide reliable confirmation of product identity and purity.
| Test Parameter | Method | Typical Spec (Industrial) | Typical Spec (Cosmetic) |
|---|---|---|---|
| Purity (GC) | GC-FID, area normalisation | ≥ 98.0% | ≥ 99.5% |
| Refractive Index | Refractometer, 20 °C | 1.420–1.425 | 1.421–1.424 |
| Density | Pycnometer / density meter, 20 °C | 0.918–0.924 g/cm³ | 0.919–0.923 g/cm³ |
| Colour (APHA) | Colorimetry / Hazen scale | ≤ 20 APHA | ≤ 10 APHA |
| Water Content | Karl Fischer titration | ≤ 0.3% | ≤ 0.1% |
| Acidity (as acetic acid) | Acid-base titration | ≤ 0.05% | ≤ 0.02% |
| Heavy Metals | ICP-MS | Not typically specified | ≤ 10 ppm total |
Sinolook Chemical provides a full Certificate of Analysis (COA) with every batch, reporting all parameters above. The COA includes batch number, production date, test results, and authorised QC signature. Request a COA sample →
10 🚢 Sourcing CAS 107-41-5 from China
China is the world's largest export source for hexylene glycol (CAS 107-41-5), with several major producers capable of supplying both industrial and cosmetic grades at competitive pricing. Sinolook Chemical has exported this product to customers in over 50 countries across Europe, Southeast Asia, the Middle East, and the Americas.
📦 Standard Commercial Terms
✅ Available grades: Industrial (≥98.0%), High-purity Industrial (≥99.0%), Cosmetic/Pharma (≥99.5%)
✅ Packaging: 200 kg steel drum, 1,000 kg IBC tote, ISO tank container (bulk)
✅ MOQ: 1 × 200 kg drum (trial orders welcome)
✅ Lead time: 7–15 working days from order confirmation (stock items); 15–25 days for custom specifications
✅ Incoterms: FOB Tianjin / Shanghai / Qingdao; CFR/CIF available on request
✅ Documentation: COA, SDS/MSDS, REACH letter of access, packing list, bill of lading, phytosanitary certificate if required
✅ HS code (export): 2905.19 (China export classification for acyclic diols)
11 ❓ Frequently Asked Questions
Q: How do I confirm that a product is genuinely CAS 107-41-5?
A: Request a Certificate of Analysis (COA) from the supplier specifying GC purity ≥98%, refractive index 1.420–1.425 at 20 °C, and density 0.918–0.924 g/cm³. For absolute confirmation, GC-MS analysis against a reference standard (available from Sigma-Aldrich or Merck) or comparison of the IR spectrum against the NIST WebBook reference confirms identity beyond doubt.
Q: Is CAS 107-41-5 the same as EINECS 203-489-0?
A: Yes. EINECS 203-489-0 is the European Inventory of Existing Commercial Substances number assigned to the same substance as CAS 107-41-5. The EC number and EINECS number are interchangeable in most EU regulatory contexts, and both refer to 2-methyl-2,4-pentanediol (hexylene glycol).
Q: Does CAS 107-41-5 require REACH authorisation for use in the EU?
A: No. CAS 107-41-5 is not on the REACH Annex XIV (Authorisation List) or REACH Annex XVII (Restriction List), and is not on the SVHC Candidate List. It can be freely used and imported into the EU provided the importer or Only Representative ensures the substance is covered by a valid REACH registration.
Q: What is the difference between CAS 107-41-5 and CAS 629-11-8?
A: CAS 629-11-8 is 1,6-hexanediol - a different isomer with hydroxyl groups at the chain termini (C-1 and C-6) rather than at C-2 and C-4. Despite both being C₆ diols (hexanediols), they have completely different structures, properties, and applications. 1,6-Hexanediol is a solid at room temperature (mp ~41 °C) with limited water miscibility, making it unsuitable for the aqueous formulation applications where MPD excels.
Q: Is there a food-grade or pharmaceutical-grade version of CAS 107-41-5?
A: Hexylene glycol is not approved as a direct food additive (not on FDA GRAS list or EU food additive regulations). It is not a USP/EP pharmacopoeial substance. For cosmetic use, a cosmetic-grade specification (≥99.5% GC purity, heavy metals ≤10 ppm) is standard. For research and crystallography, ACS reagent grade is available from specialist chemical suppliers.
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