8.04807

Isophorone

for synthesis

• Synonym(s): Isophorone, 3,5,5-Trimethyl-2-cyclohexen-1-one
• Empirical Formula (Hill Notation): C₉H₁₄O
• CAS Number: 78-59-1
• Molecular Weight: 138.21
• MDL number: MFCD00001584
• UNSPSC Code: 12352115
• EC Index Number: 201-126-0
• NACRES: NA.22

Properties

• vapor pressure: 0.33 hPa ( 20 °C)
• Quality Level: 200
• Assay: ≥98.0% (GC)
• form: liquid
• autoignition temp.: 460 °C
• potency: 1500 mg/kg LD₅₀, oral (Rat); 1500 mg/kg LD₅₀, skin (Rabbit)
• expl. lim.: 0.8-3.8 % (v/v)
• bp: 210-216 °C/1013 hPa
• mp: -8 °C
• transition temp: flash point 85 °C
• solubility: 14.5 g/L
• density: 0.92 g/cm³ at 20 °C
• storage temp.: 2-30°C
• InChI: 1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
• InChI key: HJOVHMDZYOCNQW-UHFFFAOYSA-N

Description

Application

• Study on the selective hydrogenation of isophorone: This research explores the hydrogenation process of isophorone, achieving low conversion with high TMCH (3,3,5-Trimethylcyclohexanone) selectivity. The focus is on optimizing conversion rates (L Xu, S Sun, X Zhang, H Gao, W Wang - RSC advances, 2021).
• Synthesis of aviation fuel from bio-derived isophorone: Investigates the use of isophorone as a precursor for synthesizing energy-dense polycyclic cyclobutane, applicable in aviation fuel production (CF Ryan, CM Moore, JH Leal - Sustainable Energy & Fuels, 2020).

Analysis Note

Assay (GC, area%): ≥ 98.0 % (a/a)
Density (d 20 °C/ 4 °C): 0.920 - 0.922
Identity (IR): passes test
Color (visual): colorless to yellowish

Safety Information

• Pictograms: GHS07,GHS08
• Signal Word: Warning
• Hazard Statements: H302 + H312 - H319 - H335 - H351
• Precautionary Statements: P202 - P280 - P301 + P312 - P302 + P352 + P312 - P305 + P351 + P338 - P308 + P313
• Hazard Classifications: Acute Tox. 4 Dermal - Acute Tox. 4 Oral - Carc. 2 - Eye Irrit. 2 - STOT SE 3
• Target Organs: Respiratory system
• Storage Class Code: 10 - Combustible liquids
• WGK: WGK 1
• Flash Point(F): 204.8 °F - closed cup
• Flash Point(C): 96.0 °C - closed cup