1-Methyl-1-phenylethyl peroxyneoheptanoate (CAS 104852-44-0)

CAS Number

104852-44-0

Molecular Formula

C16H24O3

Molecular Weight

264.36

EINECS Number

Not Specified

MDL Number

Not Specified

BRN Number

Not Specified

Last Updated

6/1/2026

Appearance

Colorless to slightly yellowish clear liquid (commercially phlegmatized solution); pure substance is highly thermally sensitive and unstable at ambient temperature

Appearance State

Liquid. Insoluble in water, miscible with most high-flash-point aliphatic hydrocarbon solvents (e.g., isoparaffins) and ester plasticizer diluents.

Color

Colorless to Slightly Yellowish

Odor

Slight, characteristic peroxide or aromatic pungent odor

Form

Clear liquid (commercially phlegmatized solution)

Melting Point

<-10 °C

Boiling Point

341.2 °C @ 760 mmHg (Predicted. Ultra-highly active peroxyester, prone to rapid exothermic decomposition and explosion under heat, no safety guiding significance)

Flash Point

121.2 °C (predicted)

Density

0.992 g/cm³ (predicted)

Vapor Density

9.12 (air=1)

Vapor Pressure

5.62E-05 mmHg @ 25°C

Refractive Index

1.498 (predicted)

LogP Value

4.82 (predicted)

Merck Index

Not Specified

Solubility

Insoluble in water, miscible with aliphatic hydrocarbons, aromatic hydrocarbons, and ester diluents

Water Solubility

Insoluble (approx. 0.95 mg/L @ 25 °C predicted) (Highly hydrophobic neoheptanoate skeleton, virtually insoluble in water, prevent catalytic decomposition by acid/base)

Solubility Detail

Insoluble in water. Due to its severe thermal runaway risks and low SADT in pure form, distribution or transportation as a pure substance is strictly prohibited. UN RTDG and BAM rules mandate it must be commercially phlegmatized as a solution with a maximum concentration of 77% containing >=23% Type A organic diluents.

Storage Conditions

Must be handled under stringent freeze-controlled organic peroxide standards. Ambient storage or transportation is entirely forbidden; it must be force-frozen and maintained between -20°C and -10°C (The prescribed Control Temperature is -10°C, and the Emergency Temperature is 0°C). With a very low SADT (ca. 10°C to 15°C), rapid exothermic thermal runaway and violent container rupture can easily trigger at normal temperatures. Storage is limited to isolated, explosion-proof hazardous warehouses equipped with redundant refrigeration, emergency pressure relief, and dedicated ventilation. Keep strictly isolated from strong acids, bases, reducing agents, and heavy metal accelerators.

InChI Key

IYUCOYIDBAOTIF-UHFFFAOYSA-N

Signal Word

Danger

Hazard Symbols

E, O, N, Xi

Risk Codes

R2, R7, R36/38, R51/53

UN Number

UN 3115 (Organic peroxide liquid, Type D, temperature controlled)

IARC Classification

Not Classified

WGK Germany

2

RTECS Number

Not Specified

Auto-ignition Temperature

Not Specified

TSCA Listed

Not Listed

Packing Group

II

Customs Code

2916399090

Occupational Exposure Band (OEB)

Not Specified

Occupational Exposure Limit (OEL)

Not Specified

Immediately Dangerous to Life or Health (IDLH)

Not Specified