Basic information
- CAS
103-93-5- Standard SMILES
Cc1ccc(OC(=O)C(C)C)cc1- InChIKey
UPPSFGGDKACIKP-UHFFFAOYSA-N- Molecular formula
- C11H14O2
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.09937969
Overview
P-Tolyl isobutyrate is a member of phenols and a benzoate ester.
Names & identifiers
- Preferred name
- p-TOLYL ISOBUTYRATE
- IUPAC
- (4-methylphenyl) 2-methylpropanoate
- English name
- P-TOLYL ISOBUTYRATE
- Molecular formula
- C11H14O2
- Molecular weight
- 178.23
Names & synonyms
p-Tolyl isobutyrate103-93-5p-Cresyl isobutyrate4-Methylphenyl 2-methylpropanoatep-Methylphenyl isobutyrateISOBUTYRIC ACID, p-TOLYL ESTERPropanoic acid, 2-methyl-, 4-methylphenyl esterFEMA No. 3075Cresyl isobutyrate, p-p-tolyl 2-methylpropanoateTolyl 2-methylpropanoate, p-BRN 2519560
Show more names
FEMA 3075p-TolylisobutyratP-CRESOL ISOBUTYRATECresyl-4-isobutyrateCRESYLISOBUTYRAT-PARAPARA TOLYL ISOBUTYRATEPARA CRESYL ISOBUTYRATEPara-cresol isobutyrate
Proapnoic acid, 2-methyl-, 4-methylphenyl esterAI3-21545Methylphenyl 2-methylpropanoate, p-EINECS 203-159-68H719PT14TP-TOLYL ISOBUTYRATE [FCC]P-TOLYL ISOBUTYRATE [FHFI]2-METHYLPROPANOIC ACID 4-METHYLPHENYL ESTER
Database identifiers
- CAS
103-93-5- PubChem CID
- 7685
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 167
Experimental & physicochemical properties
FragrancesFragrance Ingredient (p-Tolyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.990-0.997
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in oils
miscible (in ethanol)
Boiling Point237 °C
Refractive Index1.484-1.490
Physical DescriptionColourless liquid, fruity odour
Physicochemical properties
- Boiling point
- 237 °C · 237 °C(lit.)
- Density
- 0.993 g/mL · 0.993 g/mL at 25 °C(lit.)
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 100% (1555 of 1555) of all reports.
Not Classified
Aggregated GHS information provided per 1555 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, 4-methylphenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Propanoic acid, 2-methyl-, 4-methylphenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, 4-methylphenyl ester: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- NQ5460000
- hs_code
- 29156000
- Toxicity
- The acute oral LD50 value in rats was reported as 4 ml/kg (3.53-4.58 ml/kg) and the acute dermal LD50 value in rabbits as 3.97 ml/kg (Levenstein, 1974).
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPropanoic acid, 2-methyl-, 4-methylphenyl ester: ACTIVE
Applications
OccurrenceHas apparently not been reported to occur in nature.
UsesFlavoring.
Preparation methods
PreparationBy esterification of p-cresol with isobutyric acid.
Upstream & downstream products
Upstream raw materials
Suppliers58 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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