化工社化工社 化学情報印刷レポート · 研究参考用
4-tert-ブチル安息香酸
4-tert-ブチル安息香酸 · p-tert-ブチル安息香酸 · 4-(1,1-ジメチルエチル)安息香酸 · 4-(tert-ブチル)安息香酸 · p-(tert-ブチル)安息香酸 · p-t-ブチル安息香酸 · pt-ブチル安息香酸 · ｐｔブチル安息香酸
識別子と物理属性
| CAS No. | 98-73-7 |
|---|---|
| 分子式 | C11H14O2 |
| 平均分子量 | 178.23 g/mol |
| 単同位体質量 | 178.09937969 g/mol |
| SMILES | CC(C)(C)c1ccc(C(=O)O)cc1 |
| InChIKey | KDVYCTOWXSLNNI-UHFFFAOYSA-N |
| PubChem CID | 7403 |
| ChEMBL | CHEMBL93746 |
| ChEBI | CHEBI:34443 |
| EC No. | 202-696-3 |
| DTXSID | DTXSID0040703 |
| 現地名 | 4-tert-ブチル安息香酸 |
化学・物理的性質
| XLogP | 3.9 |
|---|---|
| 極性表面積 | 37.3 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 2 |
| 重原子数 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 183 |
| 物質分類 | Other Classes -> Benzoic Acid Derivatives |
| SpringerMaterials Properties | Boiling point |
| 農薬 | Biocide |
| LogP（分配係数） | 3.59 |
| 密度 | 1.142 @ 20°C1.045 g/cm3 (30°C) |
| Color/Form | NEEDLES FROM DILUTE ALCOHOL |
| 溶解度 | INSOL IN WATERVERY SOL IN ALCOHOL & BENZENE12.6g/リットル0.07g/L(20℃) |
| 引火点 | 158 °C180 °C |
| 融点 | 164.5-165.5 °C162-165 °C(lit.) |
| 蒸気圧 | 0.000636 [mmHg]<0.01 hPa (20 °C) |
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI) |
| Physical Description | Dry PowderLiquidColorless or white solid[CHEMINFO] Beige chips or powder[MSDSonline] |
| 沸点 | 280°C |
| 屈折率 | 1.5201 (estimate) |
| 貯蔵条件 | Store below +30°C. |
| pKa（酸解離定数） | 4.38(at 25℃) |
| 外観・状態 | 個体 |
| 色 | ホワイトからオフホワイト |
| pH | 3.9 (H2O, 20℃)(saturated solution) |
| BRN | 607545 |
| ヘンリー定数 | 3.5×101 mol/(m3Pa) at 25℃, Zhang et al. (2010) |
| 化粧品成分の機能 | 香料香料 |
| InChI | 1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13) |
| InChIKey | KDVYCTOWXSLNNI-UHFFFAOYSA-N |
| SMILES | CC(C)(C)c1ccc(cc1)C(O)=O |
| LogP（分配係数） | 3.4 at 21℃ |
| CAS データベース | 98-73-7(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzoic acid, p-tert-butyl-(98-73-7) |
| EPAの化学物質情報 | p-tert-Butylbenzoic acid (98-73-7) |
化学的特性
white to slightly yellow flakes
安全性と法規制
| GHS 分類 | DangerH302: Harmful if swallowed [Warning Acute toxicity, oral]P203, P260, P264, P270, P280, P301+P317, P318, P319, P330, P405, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for 1% (6 of 575) of reports.H302 (87.7%): Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| 規制情報 | Chemical: Benzoic acid, 4-(1,1-dimethylethyl)-Hazard Traits - Reproductive ToxicityBenzoic acid, 4-(1,1-dimethylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 4-(1,1-dimethylethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 20-12-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/121534-t-Butylbenzoic acid: Does not have an individual approval but may be used under an appropriate group standard |
| その他の安全情報 | IMAP assessments - Benzoic acid, 4-(1,1-dimethylethyl)-: Environment tier I assessment |
| 有害性の概要 | The TLV is based on testicular damage seen in acute and subacute animal studies. [ACGIH] A mild skin irritant[HSDB] Toxic to the liver, kidneys, and peripheral nervous system in animals exposed to doses as low as 106 mg/m3 of dust over 7-11 days[CHEMINFO] An irritantCan be absorbed through skinEffects in high-dose animal studies include convulsions, spastic paralysis with or without sensory change, and renal tubular damage[MSDSonline] Danger of skin absorption[MAK] |
| Hazard Classes and Categories | Acute Tox. 4 (87.7%)Acute toxicity - category 4Acute toxicity (Oral) - Category 4Repr. 1B |
| 暴露管理・個人防護 | 2.0 [mg/m3], inhalable fraction[German Research Foundation (DFG)] |
| Threshold Limit Values (TLV) | 0.1 [mg/m3], inhalable fraction and vapor |
| Protective Action Criteria (PAC) | 4.0 [mg/m3]14 [mg/m3]84 [mg/m3] |
| 有害作用 | Neurotoxin - Other CNS neurotoxin |
| Human Toxicity Excerpts | ACUTE EFFECTS ON SKIN: MILD IRRITANT /FROM TABLE/ |
| Non-Human Toxicity Excerpts | P-TERT-BUTYLBENZOIC ACID INHIBITED FATTY ACID FORMATION AND GLUCOSE FORMATION IN ISOLATED RAT HEPATOCYTES. IT DECR HEPATOCYTE COENZYME A, ACETYL COENZYME A & CITRATE CONCN. |
| Probable Routes of Human Exposure | OCCUPATIONAL EXPOSURE TO P-TERT-BUTYLBENZOIC ACID, HAD NO APPARENT CLIN OR EPIDEMIOL EFFECT ON TESTICULAR FUNCTION OF 90 WORKERS EXPOSED TO VARYING LEVELS. NO ADVERSE EFFECTS WERE SEEN IN HEPATIC, RENAL FUNCTION OR HEMATOPOIESIS. |
| Toxicity Data | LC50 (rat) > 1,900 mg/m3/4h |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | DG4708000 |
| 輸送番号（UN） | UN 2811 6.1/PG 3 |
| 毒性 | LD50 orally in Rabbit: 473 - 735 mg/kg |
| 税関コード | 29163900 |
| 危険文句（R） | 20/22-62-51/53-48/20/21/22-24 |
| 化審法 | (3)-1338 |
| 危険表示 | Xn,N,T |
| 安全措置（S） | 22-24/25-61-45-36/37/39-28A |
| 危険等級 | 6.1Acute Tox. 4 OralAquatic Chronic 3Repr. 1BSTOT RE 1 |
| 包装等級 | III |
| 自然発火温度 | >510 °C |
| 環境リスク評価 | p-tert-ブチル安息香酸(98-73-7) |
| 貯蔵分類 | 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects |
| 有害物質データ | 98-73-7(Hazardous Substances Data) |
用途
用途
有機合成原料。
用途
EUではポリ塩化ビニルの熱安定剤
説明
4-tert-Butylbenzoic acid is obtained by the liquid-phase air oxidation of 4-tert-butyltoluene (prepared from toluene and isobutylene). It is a modifier for alkyd resins and a polymerization regulator for polyesters. It is also used as an additive in cutting oils and as a corrosion inhibitor. It is hydrogenated to afford the fragrance 4- tert-butylbenzaldehyde.
使用
4-tert-Butylbenzoic acid was used as a potent yeast sirtuin (Sir2p) inhibitor.
一般的な説明
4-tert-Butylbenzoic acid was determined in water samples by means of liquid chromatography-electrospray ionisation mass spectrometry (LC-ESI-MS).