Basic information
- CAS
3549-23-3- Standard SMILES
COC(=O)Cc1ccc(C(C)(C)C)cc1- InChIKey
HXVTYMWVMVKVTF-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Names & identifiers
- Preferred name
- Methyl p-tert-butylphenylacetate
- IUPAC
- methyl 2-(4-tert-butylphenyl)acetate
- English name
- Methyl p-tert-butylphenylacetate
- Molecular formula
- C13H18O2
- Molecular weight
- 206.28
Names & synonyms
3549-23-3Methyl p-tert-butylphenylacetateMethyl 4-tert-butylphenylacetatemethyl 2-(4-tert-butylphenyl)acetateBenzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl esterFEMA No. 26908A4H5QO9OJAcetic acid, (p-tert-butylphenyl)-, methyl esterDTXSID0063070Methyl 4-(1,1-dimethylethyl)benzeneacetateEINECS 222-602-4METHYL 4-TERT-BUTYLBENZENEACETATE
Show more names
FEMA 2690ASISCHEM D13372LABOTEST-BB LT00848279Methyl p-ter-butylphenylacetate
METHYL P-TERT-BUTYLPHENYLACETATE [FHFI](4-TERT-BUTYLPHENYL)ACETIC ACID METHYL ESTERRefChem:818012DTXCID8039033222-602-4805-525-6Methyl 2-(4-(tert-butyl)phenyl)acetate4-tert-Butylphenylacetic acid methyl ester
Database identifiers
- CAS
3549-23-3- PubChem CID
- 605629
- DTXSID
DTXSID0063070- UNII
- 8A4H5QO9OJ
- EC Number
- 222-602-4
- Nikkaji
- J216.191E
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 207
Experimental & physicochemical properties
Density0.995-1.003
Solubility
very slightly
Insoluble in water; soluble in oils
Miscible at room temperature (in ethanol)
Boiling Point
106.00 to 107.00 °C. @ 2.00 mm Hg
106 °C (2 mm Hg); 93 °C (1 mm Hg)
Refractive Index1.494-1.504
Physical DescriptionColourless oily liquid; sweet, somewhat woody-camphoraceous odour
Physicochemical properties
- Boiling point
- 106 °C/2 · 106 °C/2 mmHg (lit.)
- Density
- 0.999 g/mL · 0.999 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.501(lit.)
- FEMA
- 2690 · 2690 | METHYL P-TERT-BUTYLPHENYLACETATE
- FLAVIS Number
- 9.758 · 09.758 | Methyl p-tert-butylphenylacetate
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 98.9% (91 of 92) of all reports.
Not Classified；Reported as not meeting GHS hazard criteria by 91 of 92 companies (only 1.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
Aggregated GHS information provided per 92 reports by companies from 2 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 91 of 92 reports by companies.；There is 1 notification provided by 1 of 92 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: Benzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Regulatory information
Regulatory Information
Chemical: Benzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Safety data
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular；Membrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationBenzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl ester: ACTIVE
Applications
DescriptionMethyl p-tert-butylphenylacetate has a sweet, woody, and camphoraceous odor with a roasted, chocolate-like flavor. May be prepared by esterification of p-tert-butylphenylacetic acid with methanol.
UsesMethyl p-tert-butylphenylacetate has been identified as a component in plant extracts including Annona squamosa seeds, Helichrysum arenarium subsp. rubinucum, Shorea longisperma cotyledons, and Upuna borneensis seed coats[1][2][3].
General DescriptionMethyl p-tert-butylphenylacetate can be used as a food flavoring agent.
Preparation methods
PreparationBy esterification of p-tert-butylphenylacetic acid with methanol
Upstream & downstream products
Downstream products
Suppliers100 total
Related reactions
37 records
Compound notes
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