Basic information
- CAS
68052-23-3- Standard SMILES
CC(C)C(OC(=O)c1ccccc1)C(C)(C)COC(=O)c1ccccc1- InChIKey
FTSXVYQZLNPTCM-UHFFFAOYSA-N- Molecular formula
- C22H26O4
- Average molar mass
- 354.4 g/mol
- Monoisotopic mass
- 354.18310931
Names & identifiers
- Preferred name
- Trimethylpentanediyl dibenzoate
- IUPAC
- (3-benzoyloxy-2,2,4-trimethylpentyl) benzoate
- English name
- 2,2,4-Trimethyl-1,3-pentanediol dibenzoate
- Molecular formula
- C22H26O4
- Molecular weight
- 354.44
Names & synonyms
68052-23-32,2,4-Trimethylpentane-1,3-diyl dibenzoate2,2,4-Trimethyl-1,3-pentanediol dibenzoatetrimethylpentanediyl dibenzoateDTXSID80412422,2,4-Trimethyl-1,3-pentanediol, dibenzoate1,3-Pentanediol, 2,2,4-trimethyl-, dibenzoateY8PB83G67AEINECS 268-316-3BENZOFLEX 354DTXCID60212421,3-Pentanediol, 2,2,4-trimethyl-, 1,3-dibenzoate
Show more names
TPB 354Trimethylpentanediol dibenzoate3-pentanediol,2,2,4-trimethyl-dibenzoateDibenzoic acid 2,2,4-trimethyl-1,3-pentanediyl
2,2,4-TRIMETHYL-1,3-PENTANEDIYL DIBENZOATERefChem:899884(+-)-TRIMETHYLPENTANEDIYL DIBENZOATETRIMETHYLPENTANEDIYL DIBENZOATE [INCI]TRIMETHYLPENTANEDIYL DIBENZOATE, (+-)-268-316-3(3-benzoyloxy-2,2,4-trimethylpentyl) benzoateUNII-Y8PB83G67A
Database identifiers
- CAS
68052-23-3- PubChem CID
- 107080
- DTXSID
DTXSID8041242- ChEMBL
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 457
Experimental & physicochemical properties
Physical DescriptionLiquid
Collision Cross Section194.6 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID8041242]
Physicochemical properties
- Boiling point
- 225 · 225-227 °C55 mm Hg(lit.)
- Density
- 1.075 g/mL · 1.075 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.532(lit.)
- Flash point
- 230 °F · >230 °F
- Cosmetics Ingredients Functions
- PLASTICISER
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 PB83G67A · Y8PB83G67A
- EPA Substance Registry System
- 1 · 1,3-Pentanediol, 2,2,4-trimethyl-, dibenzoate (68052-23-3)
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (15 of 15) of all reports.
Not Classified
Aggregated GHS information provided per 15 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
1,3-Pentanediol, 2,2,4-trimethyl-, 1,3-dibenzoate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Pentanediol, 2,2,4-trimethyl-, 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)
1,3-Pentanediol, 2,2,4-trimethyl-, 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.
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 3
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 1,000,000 - <8,500,000 lb
Consumer UsesPlasticizer
Industry UsesPlasticizer
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
1,3-Pentanediol, 2,2,4-trimethyl-, 1,3-dibenzoate: ACTIVE
Suppliers14 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
南京凯美西化工有限公司02558748998 18951874644 · [email protected]
武汉科美沃化工有限公司+86-2785736489 +8618171418573 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
山东利腾生物科技有限公司15020019777 18663721413 · [email protected]
Related reactions
1 records
Compound notes
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