4-아이소프로필벤질 알코올
4-아이소프로필벤질알코올 · 4-아이소프로필벤질알코올(4-ISOPROPYLBENZYLALCOHOL) · CUMINYL ALCOHOL · p-Cymen-7-ol · Cuminol · Cuminic alcohol · P-ISOPROPYLBENZYL ALCOHOL · Cumyl alcohol
식별자 및 물리적 특성
| CAS No. | 536-60-7 |
|---|---|
| 분자식 | C10H14O |
| 평균 분자량 | 150.22 g/mol |
| 단동위원소 질량 | 150.10446507 g/mol |
| SMILES | CC(C)c1ccc(CO)cc1 |
| InChIKey | OIGWAXDAPKFNCQ-UHFFFAOYSA-N |
| PubChem CID | 325 |
| ChEMBL | CHEMBL3183500 |
| ChEBI | CHEBI:27628 |
| EC No. | 208-640-4 |
| DTXSID | DTXSID0021626 |
| 현지명 | 4-아이소프로필벤질 알코올 |
화학 및 물리적 성질
| XLogP | 2.3 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 101 |
| 녹는점 | 28 °C |
| 끓는 점 | 135-136 °C/26 mmHg (lit.) |
| 밀도 | 0.982 g/mL at 25 °C (lit.) |
| FEMA | 2933 | P-ISOPROPYLBENZYL ALCOHOL |
| 굴절률 | n20/D 1.519(lit.) |
| 인화점 | >230 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 알코올: 혼합 가능 |
| pKa(산도 계수) | 14.48±0.10(Predicted) |
| 물리적 상태 | 액체 |
| 색상 | 무색투명~미황색 |
| 냄새 | 100.00%에서. 강한 커민 캐러웨이 매운 허브 가죽 |
| 향취 유형 | 매운 |
| 생물학적 소스 | synthetic |
| Merck | 14,2619 |
| JECFA Number | 864 |
| BRN | 636665 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3 |
| InChIKey | OIGWAXDAPKFNCQ-UHFFFAOYSA-N |
| SMILES | CC(C)c1ccc(CO)cc1 |
| LogP(분배 계수) | 2.37 |
| EPA | Benzenemethanol, 4-(1-methylethyl)- (536-60-7) |
화학적 성질
4-Isopropylbenzyl alcohol is a clear colourless to slightly yellow liquid. Very poorly soluble in water, soluble in alcohol and oils. Sp.Gr. 0.98. B.P. 248℃. Oily-spicy odor, suggestive of Dillseed or Caraway, but not pungent or sharp like Carvone. Warm, almost burning, spicy-oily-woody taste.
안전 및 규제
| 수질 위해 등급(WGK) | 2 |
|---|---|
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | GZ7260000 |
| 독성 | The acute oral LD50 in rats was reported as 1.02 g/kg (0.9-1.14 g/kg) (Moreno, 1973). The acute dermal LD50 in rabbits was reported as 2.5 g/kg (0.5-3.0 g/kg) (Moreno, 1973). |
| 관세 코드 | 29062990 |
| 위험 문구(R) | 22-38-36/37/38-20/21/22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 26-36 |
| 기존화학 물질 | KE-21680 |
| 위험 등급 | Acute Tox. 4 OralSkin Irrit. 2 |
| 저장 분류 | 10 - Combustible liquids |
용도
개요
p-Isopropylbenzyl alcohol has an intense, persistent, caraway-like odor and an aromatic, burning taste. Prepared from cuminaldehyde with H2 or NH3 under pressure in methanol solution and in the presence of Raney Ni catalyst; or by catalytic reduction of methyl p-isopropy lbenzoate.
출처
Reported found in the oil from fruits of Cuminum cyminum and Carum carvi L.; also in the oils of Eucalyptus bakeris (esterified) and French lavender. Also reported found in mandarin peel oil, lingonberry, black currants, blackberry, tomato, cumin seed, peppermint oil, nutmeg, thymus, cognac, licorice, lovage seed, dill, laurel, turmeric, calabash nutmeg, angelica root oil and mastic gum leaf and fruit oil
용도
4-Isopropylbenzyl alcohol is occasionally used in perfume compositions for its natural and warm-herbaceous-spicy effect, perceptible in the topnote and often through the dryout. Also used in the artistic duplication of certain floral notes, such as Mimosa and Cassie, particularly in connection with Methylionones. Finds some use in flavor compositions, mainly Berry, Fruit, Spice and Liquor flavors. The concentration in the finished product will normally be about 0.5 to 35 ppm.
일반 설명
4-Isopropylbenzyl alcohol has mosquito repellent properties and has been isolated from Eucalyptus camaldulensis. Oxidation of 4-isopropylbenzyl alcohol over TiO2-supported nano gold catalyst has been investigated.
제조 및 합성 방법
제조 방법
From cuminaldehyde with H2 or NH3 under pressure in methanol solution and in the presence of Raney Ni catalyst, or by catalytic reduction of methyl p-isopropylbenzoate