Ethyl 3-Hydroxybutyrate
3-hydroxybutyrate · Ethyl 3-hydroxybutanoate · ETHOXIFF · 3-Hydroxy-butanoic acid ethyl ester · Butanoicacid,3-hydroxy-,ethylester · FEMA 3428 · Ethyl 3-hydroxybutyr · CH3CH(OH)CH2C(O)OC2H5
식별자 및 물리적 특성
| CAS No. | 35608-64-1 |
|---|---|
| 분자식 | C6H12O3 |
| 평균 분자량 | 132.16 g/mol |
| 단동위원소 질량 | 132.07864424 g/mol |
| SMILES | CCOC(=O)CC(C)O |
| InChIKey | OMSUIQOIVADKIM-UHFFFAOYSA-N |
| PubChem CID | 62572 |
| ChEBI | CHEBI:87685 |
| EC No. | 226-456-2 |
| DTXSID | DTXSID6025305 |
화학 및 물리적 성질
| XLogP | 0.2 |
|---|---|
| 극성 표면적 | 46.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 90.3 |
| 향료 | Fragrance Ingredient (Ethyl 3-hydroxybutyrate) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 1.017 (NTP, 1992) - Denser than waterwill sink1.010-1.0171.017 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | greater than or equal to 100 mg/mL at 73 °F (NTP, 1992)100 g in 100 ml water at 23�C(in ethanol)클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| 인화점 | 148 °F (NTP, 1992) |
| 끓는 점 | 338 °F at 760 mmHg (NTP, 1992)170.00 to 175.00 °C. @ 760.00 mm Hg170 °C67 °C (4 mm Hg)170 °C (lit.) |
| 굴절률 | 1.416-1.424n20/D 1.42(lit.) |
| Physical Description | Ethyl 3-hydroxybutyrate is a clear colorless liquid. (NTP, 1992)colourless viscous liquid with fruity grape green odour |
| FEMA | 3428 | ETHYL 3-HYDROXYBUTYRATE |
| 저장 조건 | Sealed in dry,2-8°C |
| pKa(산도 계수) | 14.45±0.20(Predicted) |
| 물리적 상태 | 액체 |
| 색상 | 무색의 |
| 냄새 | 100.00%에서.과일향이 나는 녹색 포도 열대 향 |
| 향취 유형 | 과일 같은 |
| 생물학적 소스 | synthetic |
| JECFA Number | 594 |
| BRN | 1446190 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3 |
| InChIKey | OMSUIQOIVADKIM-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CC(C)O |
| LogP(분배 계수) | -0.02 |
| NIST | Butanoic acid, 3-hydroxy-, ethyl ester(5405-41-4) |
| EPA | Ethyl 3-hydroxybutyrate (5405-41-4) |
화학적 성질
Ethyl-3-hydroxybutyrate is a clear colorless viscous liquid and has a fresh, fruity, grape odor. It is one of the main aroma components of wine. It occurs naturally in fruits such as pineapple, tamarillo fruit, caja fruit and naranjilla fruit.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 4% (66 of 1638) of reports.WarningH226 (96%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1638 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Butanoic acid, 3-hydroxy-, ethyl esterButanoic acid, 3-hydroxy-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| 운송 라벨(DOT) | Combustible Liquid |
| 화재 위험 | This chemical is combustible. (NTP, 1992) |
| 건강 유해성 | SYMPTOMS: This compound may cause irritation. |
| 반응성 그룹 | Alcohols and Polyols |
| EPA Safer Chemical | Chemical: Butanoic acid, 3-hydroxy-, ethyl ester |
| Reactivity Profile | ETHYL 3-HYDROXYBUTYRATE is incompatible with strong oxidizing agents and strong bases. (NTP, 1992) |
| Air and Water Reactions | Water soluble. |
| Hazard Classes and Categories | Flam. Liq. 3 (96%)Flammable liquids - Category 4 |
| 소화 | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| 응급 처치 | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
| 비화재 누출 대응 | SMALL SPILLS AND LEAKAGE: If you should spill this chemical, use absorbent paper to pick up all liquid spill material. Seal the absorbent paper, as well as any of your clothing which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Wash any surfaces you may have contaminated with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
용도
출처
Reported found in passion fruit, rum, sherry, wine, orange juice, guava, pineapple, tea, mango, wood apple, mountain papaya, naranjilla fruit, quince and hog plum (Spondias mombins L.)
용도
Ethyl 3-hydroxybutyrate is a fragrance found in wine and Tribolium castaneum. It is a reagent used to synthesize α-azido carboxylic acids. It is also used in Palladium mediated spiroketal synthesis.
일반 설명
Ethyl 3-hydroxybutyrate is a clear colorless liquid. (NTP, 1992)
제조 및 합성 방법
제조 방법
Ethyl 3-hydroxybutyrate is synthesized by catalytic hydrogenation of ethyl acetoacetate.