Basic information
- CAS
24700-20-7- Standard SMILES
CC(C)=CC(=O)Oc1ccc(C)cc1- InChIKey
WXLMUDDKYMGUFP-UHFFFAOYSA-N- Molecular formula
- C12H14O2
- Average molar mass
- 190.24 g/mol
- Monoisotopic mass
- 190.09937969
Names & identifiers
- Preferred name
- 4-Methylphenyl 3-methyl-2-butenoate
- IUPAC
- (4-methylphenyl) 3-methylbut-2-enoate
- English name
- p-tolyl 3-methylcrotonate
- Molecular formula
- C12H14O2
- Molecular weight
- 190.24
Names & synonyms
2-Butenoic acid, 3-methyl-, 4-methylphenyl ester24700-20-7p-Tolyl 3-methylcrotonate4-Methylphenyl 3-methyl-2-butenoateEINECS 246-422-0ITA5K5P42ACrotonic acid, 3-methyl-, p-tolyl esterDTXSID9067017RefChem:525667DTXCID2037132246-422-0(4-methylphenyl) 3-methylbut-2-enoate
Show more names
para-cresyl 3-methyl crotonate3-methyl-2-butenoic aci 4-methylphenyl ester3-Methyl-2-butenoic acid 4-methylphenyl ester
p-tolyl 3-methylbut-2-enoate4-methylphenyl 3-methylbut-2-enoateUNII-ITA5K5P42Ap-tolyl3-methylbut-2-enoateWXLMUDDKYMGUFP-UHFFFAOYSA-NNS00012131Q27280884
Database identifiers
- CAS
24700-20-7- PubChem CID
- 90591
- DTXSID
DTXSID9067017- UNII
- ITA5K5P42A
- EC Number
- 246-422-0
- Nikkaji
- J286.379K
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 218
Experimental & physicochemical properties
FragrancesFragrance Ingredient (p-Tolyl 3-methylcrotonate) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 141 · 141-145 °C(Press: 13 Torr)
- Density
- 1.021 · 1.021±0.06 g/cm3(Predicted)
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 3.303 · 3.303 (est)
- FDA UNII
- 5 K5P42A · ITA5K5P42A
- EPA Substance Registry System
- 2 · 2-Butenoic acid, 3-methyl-, 4-methylphenyl ester (24700-20-7)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 312 · H312-H302
- Precautionary statements
- 280 · P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501
- 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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Crotonic acid, 3-methyl-, p-tolyl ester
Other Safety InformationIMAP assessments - Crotonic acid, 3-methyl-, p-tolyl ester: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Toxicology
Toxicity Summary
The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of p-Tolyl 3-methylcrotonate as described in this fragrance ingredient safety assessment. Data show that it is not genotoxic. The repeated dose, reproductive toxicity, and local respiratory toxicity endpoints were evaluated using the Threshold of Toxicological Concern (TTC) for a Cramer Class I material, and the exposure is below the TTC (0.03, 0.03, and 1.4 mg/day, respectively). The skin sensitization endpoint was evaluated using the Dermal Sensitization Threshold (DST) for non-reactive materials and the exposure is below the DST. p-Tolyl 3-methylcrotonate is not expected to be photoirritating/photoallergenic based on evaluation of the ultraviolet/visible (UV/Vis) spectra.
Environmental Fate/Exposure Summary
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information2-Butenoic acid, 3-methyl-, 4-methylphenyl ester: ACTIVE
Suppliers2 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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