2,2-Dimethylbutanoic acid
2,2-DIMETHYLBUTANOIC ACID · Dimebutic acid · NEOHEXANOIC ACID · DiMethylbutyric Aci · 2,2-Dimethylbutanoic · 2-Dimethylbutyricacid · 2,2-Dimethylbuttersαure · 2,2-two Methyl butyrate
식별자 및 물리적 특성
| CAS No. | 595-37-9 |
|---|---|
| 분자식 | C6H12O2 |
| 평균 분자량 | 116.16 g/mol |
| 단동위원소 질량 | 116.08372962 g/mol |
| SMILES | CCC(C)(C)C(=O)O |
| InChIKey | VUAXHMVRKOTJKP-UHFFFAOYSA-N |
| PubChem CID | 11684 |
| ChEMBL | CHEMBL286013 |
| ChEBI | CHEBI:38649 |
| EC No. | 209-865-0 |
| DTXSID | DTXSID0032811 |
화학 및 물리적 성질
| XLogP | 1.5 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 94.7 |
| 지질 | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102] |
| SpringerMaterials Properties | Density |
| LogP(분배 계수) | 1.9 |
| 밀도 | 0.928 @25 °C0.928 g/mL at 25 °C (lit.) |
| 녹는점 | -14°C |
| 끓는 점 | 94-96 °C/5 mmHg (lit.) |
| 굴절률 | n20/D 1.4154(lit.) |
| 인화점 | 175 °F |
| 저장 조건 | Refrigerator |
| 용해도 | 클로로포름(소량으로 용해), 메탄올(약간 용해됨) |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | pK1:5.03 (18°C) |
| 색상 | 무색~담황색 투명 |
| 비중 | 0.928 |
| BRN | 1720666 |
| InChI | 1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8) |
| InChIKey | VUAXHMVRKOTJKP-UHFFFAOYSA-N |
| SMILES | CCC(C)(C)C(O)=O |
| LogP(분배 계수) | 1-2.3 at 20℃ and pH2.5-6.7 |
| NIST | Butanoic acid, 2,2-dimethyl-(595-37-9) |
화학적 성질
Colorless to light yellow or light green liquid
안전 및 규제
| GHS 분류 | WarningH315 (96.2%): 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 133 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Status: Active Update: 17-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/5656 |
| Hazard Classes and Categories | Skin Irrit. 2 (96.2%) |
| Protective Action Criteria (PAC) | 12 [mg/m3]130 [mg/m3]790 [mg/m3] |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29156000 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36/37-36 |
| 기존화학 물질 | KE-11274 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 10 - Combustible liquids |
용도
개요
2,2-Dimethylbutyric acid is the intermediate of crucial importance in producing cardiovascular drugs, such as Simvastatin and agricultural chemicals, miticide spiral shell mite ester. It can also be used for rubber, dyestuff, etc. industries simultaneously. All 2,2-Dimethylbutyric acid production processes are that primary isoamyl alcohol and formic acid react under sulfuric acid catalysis. This technique's shortcoming is to produce a large amount of Waste Sulfuric Acids.
용도
2,2-Dimethylbutyrate (DMB) is a potential treatment for thalassemia and hemoglobinopathies.