3,4-헥산디온
3,4-헥산디온 · 3,4-헥산디온(3,4-HEXANEDIONE) · hexane-3,4-dione · FEMA 3168 · Bipropionyl · DIPROPIONYL · HEXANDION 3,4 · 3,4-Hexandion
식별자 및 물리적 특성
| CAS No. | 4437-51-8 |
|---|---|
| 분자식 | C6H10O2 |
| 평균 분자량 | 114.14 g/mol |
| 단동위원소 질량 | 114.06807956 g/mol |
| SMILES | CCC(=O)C(=O)CC |
| InChIKey | KVFQMAZOBTXCAZ-UHFFFAOYSA-N |
| PubChem CID | 62539 |
| ChEMBL | CHEMBL1812853 |
| ChEBI | CHEBI:88652 |
| EC No. | 224-651-7 |
| DTXSID | DTXSID3047681 |
| 현지명 | 3,4-헥산디온 |
화학 및 물리적 성질
| XLogP | 0.5 |
|---|---|
| 극성 표면적 | 34.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 91.1 |
| 지질 | Fatty Acyls [FA] -> Oxygenated hydrocarbons [FA12] |
| SpringerMaterials Properties | Optical coefficient |
| 향료 | Fragrance Ingredient (3,4-Hexanedione) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.941-0.950 (20 °C)0.939 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | slightlyalmost insoluble in watersoluble in alcohol and oilsvery soluble in propylene glycol(in ethanol) |
| 끓는 점 | 123.00 to 125.00 °C. @ 760.00 mm Hg130 °C131 °C (lit.) |
| 녹는점 | -10 °C |
| 굴절률 | 1.408-1.413n20/D 1.41(lit.) |
| Physical Description | Liquidyellow oil |
| Collision Cross Section | 181.1 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID3047681] |
| FEMA | 3168 | 3,4-HEXANEDIONE |
| 인화점 | 88 °F |
| 저장 조건 | Sealed in dry,2-8°C |
| 물리적 상태 | 액체 |
| 색상 | 맑은 노란색 |
| 냄새 | 디프로필렌 글리콜 중 1.00%. 버터리하게 구운 아몬드 너트 카라멜릭 |
| 향취 유형 | 버터 같은 |
| 생물학적 소스 | synthetic |
| 용해도 | 127g/L(20℃) |
| JECFA Number | 413 |
| BRN | 1700837 |
| InChI | 1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3 |
| InChIKey | KVFQMAZOBTXCAZ-UHFFFAOYSA-N |
| SMILES | CCC(=O)C(=O)CC |
| LogP(분배 계수) | -0.27 |
| NIST | 3,4-Hexanedione(4437-51-8) |
| EPA | 3,4-Hexanedione (4437-51-8) |
화학적 성질
3,4-Hexanedione has an aromatic, toasty, burnt, buttery, nutty, caramel-eggy, pungent odor.
안전 및 규제
| GHS 분류 | DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1602 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 3,4-HexanedioneRegulation (EC) No 1831/2003 (amended)3,4-Hexadione: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 1224 3/PG 3 |
| 관세 코드 | 29141900 |
| 위험 문구(R) | 10-36/38-20 |
| 위험 표시 | Xn |
| 안전 문구(S) | 23-24/25-37/39-26-16 |
| 포장분류 | III |
| 위험 등급 | 3Flam. Liq. 3 |
| 기존화학 물질 | KE-19786 |
| 저장 분류 | 3 - Flammable liquids |
용도
개요
3,4-Hexanedione has a pungent, unpleasant odor reminiscent of butter and a taste similar to that of diacetyl. May be prepared synthetically by condensation of ethyl propionate in the presence of sodium metal, followed by oxidation of the resulting propionin with copper acetate or ferric chloride.
출처
Reported found in cauliflower, coffee
일반 설명
The dermal irritation and sensitization potential of 3,4-hexanedione (used as constituents of synthetic flavoring agent) was studied using a murine model. The 3,4-hexanedione derivatives inhibited oxoglutarate transport.
제조 및 합성 방법
제조 방법
By condensation of ethyl propionate in the presence of sodium metal, followed by oxidation of the resulting propionin with copper acetate or ferric chloride.