3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate
Basic information
- CAS
22527-63-5- Standard SMILES
CC(C)C(=O)OCC(C)(C)C(OC(=O)c1ccccc1)C(C)C- InChIKey
FFSJSGNXYKUSCQ-UHFFFAOYSA-N- Molecular formula
- C19H28O4
- Average molar mass
- 320.4 g/mol
- Monoisotopic mass
- 320.19875937
Names & identifiers
- Preferred name
- 3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate
- IUPAC
- [2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzoate
- English name
- 3-benzoyloxy-2,2,4-trimethylpentyl isobutyrate
- Molecular formula
- C19H28O4
- Molecular weight
- 320.42322
Names & synonyms
22527-63-53-Benzoyloxy-2,2,4-trimethylpentyl isobutyrate3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrateEINECS 245-054-8EINECS 252-412-754X8O3GFQQ2,2,4-Trimethyl-1,3-pentanediol benzoate isobutyratePropanoic acid, 2-methyl-, 3-(benzoyloxy)-2,2,4-trimethylpentyl esterIsobutyric acid, 3-hydroxy-2,2,4-trimethylpentyl ester benzoate2,2,4-Trimethyl-1,3-pentanediol monobenzoate isobutyrateIsobutyric acid, ester with 2,2,4-trimethylpentane-1,3-diol benzoate35164-39-7
Show more names
2,2,4-Trimethyl-1,3-pentanediyl1-isobutyrate 3-benzoate2,2,4-Trimethylpentane-1,3-diyl 1-isobutyrate 3-benzoate
Propanoic acid, 2-methyl-, ester with 2,2,4-trimethyl-1,3-pentanediol monobenzoateRefChem:494242DTXSID101074542245-054-8252-412-7[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] benzoateUNII-54X8O3GFQQSCHEMBL157372
Database identifiers
- CAS
22527-63-5、35164-39-7- PubChem CID
- 90798
- DTXSID
DTXSID3027821- UNII
- 54X8O3GFQQ
- EC Number
- 245-054-8、252-412-7
- Nikkaji
- J286.233F
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 392
Experimental & physicochemical properties
Physical DescriptionLiquid
Physicochemical properties
- FDA UNII
- 54 X8O3GFQQ · 54X8O3GFQQ
- EPA Substance Registry System
- 3 · 3-(Benzoyloxy)-2,2,4-trimethylpentyl isobutyrate (22527-63-5)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H315
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362
- 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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P272, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 18 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
This chemical does not meet GHS hazard criteria for 100% (5 of 5) of all reports.
Not Classified
Hazard information
Regulatory Information
Propanoic acid, 2-methyl-, 3-(benzoyloxy)-2,2,4-trimethylpentyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 2-methyl-, 3-(benzoyloxy)-2,2,4-trimethylpentyl ester 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)
T - indicates a substance that is the subject of a final TSCA section 4 test rule.
Propanoic acid, 2-methyl-, 3-(benzoyloxy)-2,2,4-trimethylpentyl ester: 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 Categories
Skin Irrit. 2 (100%)
Not Classified
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317-H315
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 1,000,000 - <5,000,000 lb
Consumer UsesPlasticizer
Industry UsesPlasticizer
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Propanoic acid, 2-methyl-, 3-(benzoyloxy)-2,2,4-trimethylpentyl ester: ACTIVE
Propanoic acid, 2-methyl-, ester with 2,2,4-trimethyl-1,3-pentanediol monobenzoate: INACTIVE
Suppliers
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Related reactions
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Compound notes
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