基本情報
- CAS
24700-20-7- 標準SMILES
CC(C)=CC(=O)Oc1ccc(C)cc1- InChIKey
WXLMUDDKYMGUFP-UHFFFAOYSA-N- 分子式
- C12H14O2
- 平均分子量
- 190.24 g/mol
- 単同位体質量
- 190.09937969
名称と識別子
- 優先名称
- 4-Methylphenyl 3-methyl-2-butenoate
- IUPAC
- (4-methylphenyl) 3-methylbut-2-enoate
- 現地名
- 3-メチル-2-ブテン酸4-メチルフェニル
- 英語名
- p-tolyl 3-methylcrotonate
- 分子式
- C12H14O2
- 分子量
- 190.24
名称と別名
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
名称をさらに表示
3-メチル-2-ブテン酸4-メチルフェニル4-メチルフェニル 3-メチルブタ-2-エノアート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
データベース識別子
- CAS
24700-20-7- PubChem CID
- 90591
- DTXSID
DTXSID9067017- UNII
- ITA5K5P42A
- EC Number
- 246-422-0
- Nikkaji
- J286.379K
物性
構造計算による物性
- XLogP
- 3.6
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 3
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 218
実験および物理化学的性質
FragrancesFragrance Ingredient (p-Tolyl 3-methylcrotonate) -> IFRA transparency List
物理化学的性質
- 沸点
- 141 · 141-145 °C(Press: 13 Torr)
- 比重(密度)
- 1.021 · 1.021±0.06 g/cm3(Predicted)
- 化粧品成分の機能
- 香料
- LogP
- 3.303 · 3.303 (est)
- EPAの化学物質情報
- 2 · 2-Butenoic acid, 3-methyl-, 4-methylphenyl ester (24700-20-7)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
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%)
毒性情報
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
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. It was found not to be Persistent, Bioaccumulative, and Toxic (PBT) according to the International Fragrance Association (IFRA) Environmental Standards. Its risk quotients (RQs), based on the current volume of use (VoU) in Europe and North America (i.e., Predicted Environmental Concentration/Predicted No Effect Concentration [PEC/PNEC]), are less than 1.
化学と産業
用途と製造
Use ClassificationFragrance Ingredients
General Manufacturing Information2-Butenoic acid, 3-methyl-, 4-methylphenyl ester: ACTIVE
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