Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2,5-디메틸-2-에틸헥산산
2,5-디메틸-2-에틸헥산산 · 2,5-dimethyl-2-ethylhexanoicacid · Hexanoic acid, 2-ethyl-2,5-dimethyl-
식별자 및 물리적 특성
| CAS No. | 24353-79-5 |
|---|---|
| 분자식 | C10H20O2 |
| 평균 분자량 | 172.26 g/mol |
| 단동위원소 질량 | 172.14632988 g/mol |
| SMILES | CCC(C)(CCC(C)C)C(=O)O |
| InChIKey | PKJSRUTWBDIWAR-UHFFFAOYSA-N |
| PubChem CID | 62817 |
| ChEMBL | CHEMBL3188877 |
| EC No. | 248-093-9 |
| DTXSID | DTXSID1058341 |
| 현지명 | 2,5-디메틸-2-에틸헥산산 |
화학 및 물리적 성질
| XLogP | 3.2 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 152 |
| 물질 분류 | Other Classes -> Organic Acids |
| LogP(분배 계수) | 3.6 (calculated) |
| 밀도 | 0.92 (USCG, 1999) - Less dense than waterwill floatRelative density (water = 1): 0.910.913±0.06 g/cm3(Predicted) |
| Viscosity | 45 mm²/s at 20 °C |
| 용해도 | Solubility in water, g/100ml at 25 °C: 0.025 (very poor)클로로포름, 메탄올에 용해됨 |
| 인화점 | 201 °F (USCG, 1999)94 °C c.c. |
| 끓는 점 | 482 to 494 °F at 760 mmHg (USCG, 1999)243-253 °C262.1±8.0 °C(Predicted) |
| 녹는점 | less than 104 °F (USCG, 1999)-39 °C |
| 증기 밀도 | Relative vapor density (air = 1): 5.9 |
| 증기압 | 0.007 [mmHg]Vapor pressure, Pa at 50 °C: 29 (calculated) |
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI)FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | Neodecanoic acid is a colorless liquid. (USCG, 1999)CBI[CAMEO]COLOURLESS LIQUID. |
| 저장 조건 | Room Temperature |
| 물리적 상태 | 기름 |
| pKa(산도 계수) | 4.86±0.50(Predicted) |
| 색상 | 투명 무색 |
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 41.8% (499 of 1195) of reports.DangerH302 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1195 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Neodecanoic acidNeodecanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Neodecanoic acid 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)REACH registered substance: Neodecanoic acid (EC: 248-093-9)Neodecanoic acid: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Neodecanoic acid: Environment tier I assessment |
| 화재 위험 | Special Hazards of Combustion Products: Flammable toxic gas may be released, if thermally decomposed. (USCG, 1999)Combustible. Above 94 °C explosive vapour/air mixtures may be formed. |
| 건강 유해성 | Irritating to eyes and respiratory tract in high concentrations. May cause hair disorder or damage. (USCG, 1999) |
| 유해성 요약 | Causes eye but not skin irritation in rabbitsNot a skin sensitizer in guinea pigsChanges in blood chemistry and histopathological changes of the thyroid, liver, and kidney observed in 3-month oral study of ratsNo adverse effects observed in 3-generation study of rats at doses up to 1,500 ppm dietary[IUCLID] A moderate skin and eye irritant in rabbits[EPA ChAMP: Hazard Characterization] Causes severe skin irritation and serious eye injuryBrief contact can causes second- and third-degree skin burnsVapors or mist causes severe eye and throat irritation and may cause injury to the eye and lung[CHRIS] May cause irritation[ExxonMobil MSDS] |
| 반응성 그룹 |
용도
용도
2,5-Dimethyl-2-ethylhexanoic Acid is used in biological studies to evaluate environmental chemicals for estrogenicity.