이소낙산
아이소뷰틸산 · 이소낙산 · 이소부틸산 · 아이소부티릭애씨드 · 2-METHYLPROPIONIC ACID · Isobutanoic acid · 2-METHYL PROPANOIC ACID · Isobutric acid

식별자 및 물리적 특성
| CAS No. | 79-31-2 |
|---|---|
| 분자식 | C4H8O2 |
| 평균 분자량 | 88.11 g/mol |
| 단동위원소 질량 | 88.05242949 g/mol |
| SMILES | CC(C)C(=O)O |
| InChIKey | KQNPFQTWMSNSAP-UHFFFAOYSA-N |
| PubChem CID | 6590 |
| ChEMBL | CHEMBL108778 |
| ChEBI | CHEBI:16135 |
| EC No. | 201-195-7 |
| DTXSID | DTXSID4021636 |
| 현지명 | 이소낙산 |
화학 및 물리적 성질
| XLogP | 0.8 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 6 |
| 형식 전하 | 0 |
| 복잡도 | 56 |
| LogP(분배 계수) | 0.94log Kow = 0.940.88 |
| LogS | 0.28 |
| 냄새 | Pungent odor like that of butyric acid, but not as unpleasantSHARP, BUTTER-FAT-LIKE ODOR프로필렌 글리콜 중 1.00%. 산성 신 치즈 낙농 버터 같은 썩은 냄새 |
| 맛 | CHEESY TASTE |
| 밀도 | 0.949 at 68 °F (USCG, 1999) - Less dense than waterwill float0.950 at 20 °C/4 °CRelative density (water = 1): 0.950.944-0.9480.949 @ 20°C0.95 g/mL at 25 °C (lit.) |
| Viscosity | 1.126 mPa.s |
| Color/Form | Colorless liquid |
| 용해도 | 167000Slightly soluble in carbon tetrachlorideSol in 6 parts of watermiscible with alcohol, chloroform, and ether.In water, 1.67X10+5 mg/L at 20 °C167 mg/mL at 20 °CSolubility in water, g/100ml at 20 °C: 20618g/l |
| Corrosivity | /2-Methylpropanoic acid/ is corrosive to metals. |
| 인화점 | 132 °F (NFPA, 2010)77 °C170 °F OPEN CUP132 °F (56 °C) (closed cup)56 °C c.c. |
| 끓는 점 | 309 °F at 760 mmHg (USCG, 1999)154.4152-155 °C at 760 mm Hg153-154 °C (lit.) |
| Decomposition | When heated to decomposition it emits acrid smoke and fumes. |
| 녹는점 | -47 °C (lit.) |
| 증기 밀도 | 3.04 (vs air) |
| 증기압 | 1.5 mm Hg ( 20 °C) |
| 굴절률 | n20/D 1.393(lit.) |
| FEMA | 2222 | ISOBUTYRIC ACID |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 4.84(at 20℃) |
| 색상 | 무색의 |
| pH | 3.96(1 mM solution)3.44(10 mM solution)2.93(100 mM solution) |
| 향취 유형 | 산성의 |
| 후각 역치 | 0.0015ppm |
| 생물학적 소스 | synthetic |
| 폭발한계 | 1.6-7.3%(V) |
| 용해도 | 210g/L(20℃) |
| 비열 | Cp(liquid): 1.96 J/(g·K), at 25℃ |
| JECFA Number | 253 |
| Merck | 14,5155 |
| BRN | 635770 |
| 헨리 상수 | 4.6×101 mol/(m3Pa) at 25℃, Kim and Kim (2016) |
| 유전율 | 2.6(Ambient) |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 버퍼링 |
| InChI | 1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6) |
| InChIKey | KQNPFQTWMSNSAP-UHFFFAOYSA-N |
| SMILES | CC(C)C(O)=O |
| LogP(분배 계수) | 1.1 at 25℃ |
| NIST | Propanoic acid, 2-methyl-(79-31-2) |
| EPA | Isobutyric acid (79-31-2) |
| CAS Number Unlabeled | 79-31-2 |
화학적 성질
Isobutyric acid is a clear colorless oily liquid with an odor and flavor similar to n-butyric acid. Miscible with water, soluble in ethanol and ether. Prepared via oxidation of isobutyl alcohol.
안전 및 규제
| GHS 분류 | WarningH302: Harmful if swallowed [Warning Acute toxicity, oral]H312: Harmful in contact with skin [Warning Acute toxicity, dermal]P264, P270, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Danger |
|---|---|
| 규제 정보 | Chemical: Propanoic acid, 2-methyl-Regulation (EC) No 1831/2003 (amended)Propanoic acid, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 2-methyl- 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)TP - indicates a substance that is the subject of a proposed TSCA section 4 test rule.Status: Active Update: 18-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/14591Propanoic acid, 2-methyl-: HSNO Approval: HSR001174 Approved with controls |
| 운송 라벨(DOT) | Flammable Liquid Corrosive |
| 화재 위험 | Excerpt from ERG Guide 132 [Flammable Liquids - Corrosive]:Flammable/combustible material. May be ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along the ground and collect in low or confined areas (sewers, basements, tanks, etc.). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids will float on water. (ERG, 2024)· Flammable/combustible material.· May be ignited by heat, sparks or flames.· Vapors may form explosive mixtures with air.· Vapors may travel to source of ignition and flash back.· Most vapors are heavier than air. They will spread along the ground and collect in low or confined areas (sewers, basements, tanks, etc.).· Vapor explosion hazard indoors, outdoors or in sewers.· Those substances designated with a (P) may polymerize explosively when heated or involved in a fire.· Runoff to sewer may create fire or explosion hazard. |
용도
출처
Isobutyric acid occurs naturally in Ceratonia siliqua L. The gum obtained from the kernels of this species is used as a thickener in the food industry. Reported found in several essential oils: Arnica montana, Roman chamomile, Laurus nobilis, imperatoria, and in carob fruits (Siliqua dulcis); also identified in the essence of Seseli tortuosum, Artemisia transiliensis.
일반 설명
Isobutyric acid appears as a colorless liquid with a light odor of rancid butter. Flash point 132°F. Density 7.9 lb / gal. Corrosive to metals and tissue.
제조 및 합성 방법
제조 방법
Isobutyric acid is prepared in a similar way to butyric acid, mainly by direct oxidation of isobutanol and isobutyraldehyde, which is obtained by a direct oxidation reaction with air or oxygen.