識別子と物理属性
| CAS No. | 99-75-2 |
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| 分子式 | C9H10O2 |
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| 平均分子量 | 150.17 g/mol |
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| 単同位体質量 | 150.06807956 g/mol |
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| SMILES | COC(=O)c1ccc(C)cc1 |
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| InChIKey | QSSJZLPUHJDYKF-UHFFFAOYSA-N |
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| PubChem CID | 7455 |
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| ChEMBL | CHEMBL1480173 |
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| EC No. | 202-784-1 |
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| DTXSID | DTXSID4025668 |
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化学・物理的性質
| XLogP | 2.7 |
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| 極性表面積 | 26.3 |
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| 水素結合供与体数 | 0 |
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| 水素結合受容体数 | 2 |
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| 回転可能結合数 | 2 |
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| 重原子数 | 11 |
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| 形式電荷 | 0 |
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| 複雑度 | 134 |
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| 物質分類 | Other Classes -> Benzoic Acid Derivatives |
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| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
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| 香料 | Fragrance Ingredient (Methyl p-methylbenzoate) -> IFRA transparency List |
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| LogP（分配係数） | 2.7 |
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| 密度 | 1.058 at 77 °F (NTP, 1992) - Denser than waterwill sink1.058 @ 25 °C/15.6 °C1.058 g/cm3(Temp: 25 °C) |
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| 香味料 | EU Flavoring substances |
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| Color/Form | CRYSTALS FROM AQ METHANOL OR PETROLEUM ETHERWHITE CRYSTALLINE SOLID |
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| 溶解度 | less than 1 mg/mL at 72 °F (NTP, 1992)INSOL IN WATERVERY SOL IN ALCOHOL, ETHER |
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| 引火点 | 204 °F (NTP, 1992) |
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| 沸点 | 423 °F at 760 mmHg (NTP, 1992)222.5 °C @ 760 MM HG |
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| 融点 | 91 °F (NTP, 1992)33.2 °C |
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| 蒸気圧 | 0.16 [mmHg] |
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安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 7.2% (12 of 166) of reports.WarningH315 (92.8%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 166 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| 規制情報 | Chemical: Benzoic acid, 4-methyl-, methyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 22-04-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/5309Benzoic acid, 4-methyl-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard |
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| その他の安全情報 | IMAP assessments - Benzoic acid, 4-methyl-, methyl ester: Environment tier I assessment |
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| 火災危険 | This chemical is combustible. (NTP, 1992) |
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| 有害性の概要 | May cause irritation[MSDSonline] |
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| 反応性グループ | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
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| Special Reports | A REVIEW WITH 13 REFERENCES ON TOXICITY, INHALATION, IRRITATION AND SENSITIZATION.[OPDYKE DL JMONOGRAPHS ON FRAGRANCE RAW MATERIALS. METHYL P-TOLUATEFOOD COSMET TOXICOL 17(SUPPL) 873 (1979)] |
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| Reactivity Profile | METHYL-P-TOLUATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. |
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| Air and Water Reactions | Insoluble in water. |
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| Hazard Classes and Categories | Skin Irrit. 2 (92.8%) |
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