Basic information
- CAS
4196-86-5- Standard SMILES
O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1- InChIKey
MINJAOUGXYRTEI-UHFFFAOYSA-N- Molecular formula
- C33H28O8
- Average molar mass
- 552.6 g/mol
- Monoisotopic mass
- 552.17841785
Overview
2,2-bis((benzoyloxy)methyl)dibenzoate-1,3-propanediol is a cream-colored solid. (NTP, 1992)
Names & identifiers
- Preferred name
- Pentaerythrityl Tetrabenzoate
- IUPAC
- [3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate
- English name
- Pentaerythritol tetrabenzoate
- Molecular formula
- C33H28O8
- Molecular weight
- 552.57
Names & synonyms
Pentaerythritol tetrabenzoatePentaerythrityl TetrabenzoateUniplex 552CCRIS 59712,2-Bis((benzoyloxy)methyl)-1,3-propanediol dibenzoateDTXSID80246081,3-Propanediol, 2,2-bis((benzoyloxy)methyl)-, dibenzoateEINECS 224-079-8U7L44GIS4OPentaerythritol, tetrabenzoateNSC 166502BRN 3513249
Show more names
benzoflexs-552Pentaerythritol tetrabenoatePentaerythriol TetrabenzoatePentaerythritolTetrabenzoate>PENTAERYTHRITOL TETRABENZOATE 97%PENTAERYTHRITOL TETRABENZOATE 98+%benzoicacid,tetraesterwithpentaerythritol2,2-BIS((BENZOYLOXY)METHYL)DIBENZOATEPROPANEDIOL2,2-Bis(hydroxymethyl)-1,3-propanediol tetrabenzoate
2,2-Bis((benzoyloxy)methyl)dibenzoate propanediolBENZOFLEX S 552NSC-166502DTXCID8046081,3-Propanediol, 2,2-bis((benzoyloxy)methyl)-, 1,3-dibenzoate1,3-Propanediol, 2,2-bis[(benzoyloxy)methyl]-, dibenzoateBIS((BENZOYLOXY)METHYL)-1,3-PROPANEDIOL DIBENZOATE, 2,2-2,2-BIS[(BENZOYLOXY)METHYL]-1,3-PROPANEDIOL DIBENZOATE
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 16
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 704
Experimental & physicochemical properties
CosmeticsCosmetic ingredients (Pentaerythrityl Tetrabenzoate) -> CIR (Cosmetic Ingredient Review)
Density1.2801 at 86 °F (NTP, 1992) - Denser than water; will sink
Solubilityless than 1 mg/mL at 66 °F (NTP, 1992)
Melting Point207 to 212 °F (NTP, 1992)
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description
2,2-bis((benzoyloxy)methyl)dibenzoate-1,3-propanediol is a cream-colored solid. (NTP, 1992)
Other Solid
Physicochemical properties
- Melting point
- 102 · 102-104 °C(lit.)
- Boiling point
- 583.14 °C · 583.14°C (rough estimate)
- Density
- 1.1594 · 1.1594 (rough estimate)
- vapor pressure
- 0 Pa · 0Pa at 20℃
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
This chemical does not meet GHS hazard criteria for 0.4% (2 of 565) of reports.
Warning
H302 (99.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 565 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1,3-Propanediol, 2,2-bis[(benzoyloxy)methyl]-, dibenzoate
1,3-Propanediol, 2,2-bis[(benzoyloxy)methyl]-, 1,3-dibenzoate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Propanediol, 2,2-bis[(benzoyloxy)methyl]-, 1,3-dibenzoate are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: Pentaerythritol tetrabenzoate (EC: 224-079-8)
1,3-Propanediol, 2,2-bis(benzoyloxy)methyl-, dibenzoate: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: When heated to decomposition this compound emits acrid smoke and irritating fumes. (NTP, 1992)
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Profile
An esterl. 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.
Chemistry & industry
Uses & manufacturing
UsesCIR ingredient: Pentaerythrityl Tetrabenzoate
U.S. Production2023: <75,000 lb
Consumer UsesPlasticizer
Industry UsesPlasticizer
General Manufacturing Information
Rubber Product Manufacturing
1,3-Propanediol, 2,2-bis[(benzoyloxy)methyl]-, 1,3-dibenzoate: ACTIVE
Applications
UsesPlasticizer
General DescriptionCream-colored solid.
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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