04314

Thujone Standard Mixture

analytical standard

• Synonym(s): α,β-Thujone, (−)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
• Empirical Formula (Hill Notation): C₁₀H₁₆O
• CAS Number: 76231-76-0
• Molecular Weight: 152.23
• MDL number: MFCD00135597
• UNSPSC Code: 85151701
• NACRES: NA.24

Properties

• grade: analytical standard
• Quality Level: 100
• description: reference substance for GC
• composition: α-thujone, 90-98% ; β-thujone, 2-10%
• technique(s): HPLC: suitable; gas chromatography (GC): suitable
• refractive index: n20/D 1.450; n20/D 1.455 (lit.)
• bp: 84-86 °C/17 mmHg (lit.)
• density: 0.925 g/mL at 25 °C (lit.)
• application(s): cleaning products; cosmetics; flavors and fragrances; food and beverages; personal care
• format: neat
• storage temp.: 2-8°C
• SMILES string: CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2.CC(C)[C@@]34C[C@@H]3[C@H](C)C(=O)C4
• InChI: 1S/2C10H16O/c2*1-6(2)10-4-8(10)7(3)9(11)5-10/h2*6-8H,4-5H2,1-3H3/t7-,8+,10-;7-,8-,10+/m01/s1
• InChI key: AKPBIVZAUPVDMO-APEKEWONSA-N

Safety Information

• Pictograms: GHS07
• Signal Word: Warning
• Hazard Statements: H302
• Precautionary Statements: P264 - P270 - P301 + P312 - P501
• Hazard Classifications: Acute Tox. 4 Oral
• Storage Class Code: 10 - Combustible liquids
• WGK: WGK 3
• Flash Point(F): 152.6 °F - closed cup
• Flash Point(C): 67 °C - closed cup
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves