化工社化工社 化学情報印刷レポート · 研究参考用
4-イソプロピルフェノール
4-イソプロピルフェノール · p-イソプロピルフェノール · オーストラロール · p-クメノール · 4-(1-メチルエチル)フェノール · p-ヒドロキシクメン · アウストラロール · pイソプロピルフェノ-ル
識別子と物理属性
| CAS No. | 99-89-8 |
|---|---|
| 分子式 | C9H12O |
| 平均分子量 | 136.19 g/mol |
| 単同位体質量 | 136.088815 g/mol |
| SMILES | CC(C)c1ccc(O)cc1 |
| InChIKey | YQUQWHNMBPIWGK-UHFFFAOYSA-N |
| PubChem CID | 7465 |
| ChEMBL | CHEMBL29966 |
| ChEBI | CHEBI:167172 |
| EC No. | 202-798-8 |
| DTXSID | DTXSID5042299 |
| 現地名 | 4-イソプロピルフェノール |
化学・物理的性質
| XLogP | 2.9 |
|---|---|
| 極性表面積 | 20.2 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 1 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 90.9 |
| 物質分類 | Other Classes -> Phenols |
| SpringerMaterials Properties | Boiling point |
| 香料 | Fragrance Ingredient (4-Isopropylphenol) -> IFRA transparency List |
| LogP（分配係数） | 2.90 |
| 香味料 | EU Flavoring substances |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 沸点 | 222.00 to 223.00 °C. @ 760.00 mm Hg212-213 °C (lit.) |
| 融点 | 62.3 °C59-61 °C (lit.) |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | Light yellow crystalline solid[Sigma-Aldrich MSDS] |
| Collision Cross Section | 134.1 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID5042299] |
| 密度 | 0.9900 |
| 蒸気密度 | >1 (vs air) |
| 屈折率 | 1.5228 |
| 引火点 | 108°C |
| 貯蔵条件 | Store at +2°C to +8°C. |
| 溶解度 | Chloroform, Ethyl Acetate (Slightly), Methanol (Slightly)水にやや溶けやすく、エタノール、エチルエーテルに溶ける。 |
| pKa（酸解離定数） | 10.19±0.13(Predicted) |
| 外観・状態 | 結晶塊または結晶 |
| 色 | 白からベージュブラウン |
| 臭い | ジプロピレングリコール中1.00%。ウッディ ウォーム スパイシー 薬用 |
| においのタイプ | 木質の |
| BRN | 1363564 |
| 化粧品成分の機能 | 香料 |
| InChI | 1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3 |
| InChIKey | YQUQWHNMBPIWGK-UHFFFAOYSA-N |
| SMILES | CC(C)c1ccc(O)cc1 |
| LogP（分配係数） | 2.900 |
| CAS データベース | 99-89-8(CAS DataBase Reference) |
| NISTの化学物質情報 | Phenol, 4-(1-methylethyl)-(99-89-8) |
| EPAの化学物質情報 | p-Isopropylphenol (99-89-8) |
化学的特性
WHITE TO BEIGE CRYSTALLINE SOLID
安全性と法規制
| GHS 分類 | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1430 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Phenol, 4-(1-methylethyl)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24873Phenol, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| その他の安全情報 | Evaluation - Propyl and butyl phenols |
| 有害性の概要 | Causes altered sleep time (including change in righting reflex) and dyspnea in intraperitoneal lethal-dose studies of mice (LD50 = 250 mg/kg)[RTECS] Causes burnsInhalation may cause sensitization and corrosive injuries to upper respiratory tract and lungsHarmful by ingestion[Sigma-Aldrich MSDS] See p-tert-Butylphenol. |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 有害作用 | Dermatotoxin - Skin burns. |
| 毒性の概要 | The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of 4-isopropylphenol as described in this fragrance ingredient safety assessment. The data for a read-across compound, p-cresol (CAS # 106-44-5), indicate that 4-isopropylphenol is not expected to be genotoxic. The calculated Margin of Exposure (MOE) for repeated dose and reproductive toxicity is greater than 100, based on data for p-cresol. Data for another read-across compound, thymol (CAS # 89-83-8), show no safety concerns for skin sensitization at current usage levels as a fragrance ingredient. An evaluation based on ultraviolet/visible (UV/Vis) spectra indicates that 4-isopropylphenol is not likely to cause photoirritation or photoallergenicity. The local respiratory toxicity was assessed using the Threshold of Toxicological Concern (TTC) for a Cramer Class I material, and the exposure to 4-isopropylphenol is below the TTC (1.4 mg/day). |
| Environmental Fate/Exposure Summary | The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of 4-isopropylphenol 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, calculated based on its 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. |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | SL5950000 |
| 輸送番号（UN） | UN 2430 8/PG 3 |
| 税関コード | 29071900 |
| 危険文句（R） | 22-34-43-52/53 |
| 化審法 | (3)-503, (4)-57 |
| 危険表示 | C |
| hazard_note | Corrosive/Harmful |
| 安全措置（S） | 26-36/37/39-45-61 |
| 危険等級 | 8Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B |
| 包装等級 | III |
| 貯蔵分類 | 8B - Non-combustible corrosive hazardous materials |
用途
使用
4-Isopropylphenol is an Impurity of Propofol (P829750).
一般的な説明
Sonochemical degradation of 4-Isopropylphenol has been studied.
製法・合成法
調製方法
4-Isopropylphenol is produced: 1) by isolation from Eucalyptus polybractea oil.2) from Magnesium para-iso-propylphenyl-bromide by air oxidation.