Basic information
- CAS
4196-87-6- Standard SMILES
CC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1- InChIKey
PJLLCGNQPWXWGL-UHFFFAOYSA-N- Molecular formula
- C26H24O6
- Average molar mass
- 432.5 g/mol
- Monoisotopic mass
- 432.15728848
Overview
2-((benzoyloxy)methyl)-2-methyldibenzoate-1,3-propanediol is a cream colored powder with yellow chunks. (NTP, 1992)
Names & identifiers
- Preferred name
- Trimethylolethyl tribenzoate
- IUPAC
- [3-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate
- English name
- 2-[(benzoyloxy)methyl]-2-methylpropane-1,3-diyl dibenzoate
- Molecular formula
- C26H24O6
- Molecular weight
- 432.46516
Names & synonyms
Trimethylolethyl tribenzoateTrimethylolethane tribenzoate4196-87-6CCRIS 4585EINECS 224-080-3NSC 1665052-[(BENZOYLOXY)METHYL]-2-METHYLPROPANE-1,3-DIYL DIBENZOATE1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-, tribenzoate2-((Benzoyloxy)methyl)-2-methyl-1,3-propanediol dibenzoate1,3-Propanediol, 2-((benzoyloxy)methyl)-2-methyl-, dibenzoateNSC-1665052-((Benzoyloxy)methyl)-2-methyldibenzoate-1,3-propanediol
Show more names
DIBENZOATE-1,3-PROPANEDIOL2-HYDROXYMETHYL-2-METHYL-1,3-PROPANEDIOL TRIBENZOATE[3-(benzoyloxy)-2-(benzoyloxymethyl)-2-methylpropyl] benzoateDibenzoic acid 2-[(benzoyloxy)methyl]-2-methylpropane-1,3-diyl esterbenzoic acid [3-(benzoyloxy)-2-(benzoyloxymethyl)-2-methyl-propyl] ester[2-methyl-3-phenylcarbonyloxy-2-(phenylcarbonyloxymethyl)propyl] benzoate
2-((Benzoyloxy)methyl)-2-methylpropane-1,3-diyl dibenzoate2-(HYDROXYMETHYL)-2-METHYL-1,3-PROPANEDIOL TRIBENZOATE177275099B1,3-Propanediol, 2-((benzoyloxy)methyl)-2-methyl-, 1,3-dibenzoateBENZOYLOXY)METHYL)-2-METHYLDIBENZOATE-1,3-PROPANEDIOL, 2-((1,3-Propanediol, 2-[(benzoyloxy)methyl]-2-methyl-, 1,3-dibenzoate2-[(BENZOYLOXY)METHYL]-2-METHYLDIBENZOATE-1,3-PROPANEDIOLRefChem:899849
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 12
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 528
Experimental & physicochemical properties
Solubilityless than 1 mg/mL at 68 °F (NTP, 1992)
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description2-((benzoyloxy)methyl)-2-methyldibenzoate-1,3-propanediol is a cream colored powder with yellow chunks. (NTP, 1992)
Physicochemical properties
- Indirect Additives used in Food Contact Substances
- 2 · 2-(HYDROXYMETHYL)-2-METHYL-1,3-PROPANEDIOL TRIBENZOATE
- FDA 21 CFR
- 175.105 · 175.105
- FDA UNII
- 177275099 B · 177275099B
- EPA Substance Registry System
- 2 · 2-((Benzoyloxy)methyl)-2-methyl-1,3-propanediol dibenzoate (4196-87-6)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Fire HazardsFlash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Profile
An ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety & protection
Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Propanediol, 2-[(benzoyloxy)methyl]-2-methyl-, 1,3-dibenzoate: INACTIVE
Applications
General DescriptionCream colored powder with yellow chunks.
Suppliers3 total
HONEST JOY HOLDINGS LIMITED[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Service Chemical Inc.[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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