Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
4-터어트-부틸벤조익산
4-tert-뷰틸벤조산 · 4-터어트-부틸벤조익산 · 4-터트-뷰틸벤조산 · 4-t-부틸벤조익애씨드 · 4-(1,1-다이메틸에틸)벤조산 · PTBBA · p-tert-뷰틸벤조산 · p-tert-뷰틸-벤조산
식별자 및 물리적 특성
| CAS No. | 98-73-7 |
|---|---|
| 분자식 | C11H14O2 |
| 평균 분자량 | 178.23 g/mol |
| 단동위원소 질량 | 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 |
| 현지명 | 4-터어트-부틸벤조익산 |
화학 및 물리적 성질
| XLogP | 3.9 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 183 |
| 물질 분류 | Other Classes -> Benzoic Acid Derivatives |
| SpringerMaterials Properties | Boiling point |
| 농약 | Biocide |
| LogP(분배 계수) | 3.59 |
| 밀도 | 1.142 @ 20°C1.045 g/cm3 (30°C) |
| Color/Form | NEEDLES FROM DILUTE ALCOHOL |
| 용해도 | INSOL IN WATERVERY SOL IN ALCOHOL & BENZENE12.6g/L |
| 인화점 | 158 °C180 °C |
| 녹는점 | 164.5-165.5 °C162-165 °C(lit.) |
| 증기압 | 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] |
| 끓는 점 | 280°C |
| 굴절률 | 1.5201 (estimate) |
| 저장 조건 | Store below +30°C. |
| pKa(산도 계수) | 4.38(at 25℃) |
| 물리적 상태 | 고체 |
| 색상 | 흰색에서 황백색까지 |
| pH | 3.9 (H2O, 20℃)(saturated solution) |
| 용해도 | 0.07g/L(20℃) |
| BRN | 607545 |
| 헨리 상수 | 3.5×101 mol/(m3Pa) at 25℃, Zhang et al. (2010) |
| 화장품 원료 기능 | 향수향기 |
| 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(분배 계수) | 3.4 at 21℃ |
| NIST | Benzoic acid, p-tert-butyl-(98-73-7) |
| EPA | p-tert-Butylbenzoic acid (98-73-7) |
화학적 성질
white to slightly yellow flakes
안전 및 규제
| GHS 분류 | 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] |
|---|---|
| 규제 정보 | 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 |
| 기타 안전 정보 | IMAP assessments - Benzoic acid, 4-(1,1-dimethylethyl)-: Environment tier I assessment |
| 유해성 요약 | 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 |
| 노출 관리 및 개인 보호 | 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] |
| 유해 작용 | 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 |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DG4708000 |
| 운송 번호(UN) | UN 2811 6.1/PG 3 |
| 독성 | LD50 orally in Rabbit: 473 - 735 mg/kg |
| 관세 코드 | 29163900 |
| 위험 문구(R) | 20/22-62-51/53-48/20/21/22-24 |
| 위험 표시 | Xn,N,T |
| 안전 문구(S) | 22-24/25-61-45-36/37/39-28A |
| 포장분류 | III |
| 위험 등급 | 6.1Acute Tox. 4 OralAquatic Chronic 3Repr. 1BSTOT RE 1 |
| 기존화학 물질 | KE-11369 |
| 자연 발화 온도 | >510 °C |
| 저장 분류 | 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects |
| 유해 물질 데이터 | 98-73-7(Hazardous Substances Data) |
용도
개요
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.
용도
4-tert-Butylbenzoic acid was used as a potent yeast sirtuin (Sir2p) inhibitor.
일반 설명
4-tert-Butylbenzoic acid was determined in water samples by means of liquid chromatography-electrospray ionisation mass spectrometry (LC-ESI-MS).