Isophorone-[2,4,4,6,6-D5] Chemical Properties

Melting point:

-8°C (lit.)

Density 

0.956 g/mL at 25 °C

Flash point:

96℃

storage temp. 

-20°C

form 

liquid

Boiling point:

213-214°C(lit.)

InChI

1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3/i4D,5D2,6D2

InChIKey

HJOVHMDZYOCNQW-FIFBNPHPSA-N

SMILES

[2H]C1=C(C)C([2H])([2H])C(C)(C)C([2H])([2H])C1=O

Safety Information

Hazard Codes 

Xn

Risk Statements 

21/22-36/37-40

Safety Statements 

13-23-36/37/39-46

RIDADR 

UN 3082 9 / PGIII

WGK Germany 

3

Storage Class

10 - Combustible liquids

Hazard Classifications

Acute Tox. 4 Dermal
Acute Tox. 4 Oral
Carc. 2
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3

Isophorone-[2,4,4,6,6-D5] Usage And Synthesis

Uses

Isophorone-d5 is the deuterium labeled Isophorone. Isophorone, an α,β-unsaturated cyclic ketone, is used as a precursor to polymers[1].

References

[1] Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53(2):211-216. DOI:10.1177/1060028018797110
[2] Dezvarei S, et al. Stereoselective hydroxylation of isophorone by variants of the cytochromes P450 CYP102A1 and CYP101A1. Enzyme Microb Technol. 2018 Apr;111:29-37. DOI:10.1016/j.enzmictec.2018.01.002

Isophorone-[2,4,4,6,6-D5](1262769-87-8)Related Product Information

• Isophorone
• Isophorone Diamine-[13C,15N2]