기본 정보
- 표준 SMILES
CC(C)c1ccc(CO)cc1- InChIKey
OIGWAXDAPKFNCQ-UHFFFAOYSA-N- 분자식
- C10H14O
- 평균 분자량
- 150.22 g/mol
- 단동위원소 질량
- 150.10446507
이름 및 식별자
- 우선 이름
- Cuminol
- IUPAC
- (4-propan-2-ylphenyl)methanol
- 현지명
- 4-아이소프로필벤질 알코올
- 영어명
- 4-ISOPROPYLBENZYL ALCOHOL
- 분자식
- C10H14O
- 분자량
- 150.22
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
536-60-7- PubChem CID
- 325
- DTXSID
DTXSID0021626- ChEMBL
CHEMBL3183500- ChEBI
CHEBI:27628- UNII
- V261W8XR62
- EC Number
- 208-640-4
- Nikkaji
- J6.353C
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 101
물리화학적 성질
- 녹는점
- 28 °C · 28 °C
- 끓는 점
- 135 · 135-136 °C/26 mmHg (lit.)
- 밀도
- 0.982 g/mL · 0.982 g/mL at 25 °C (lit.)
- FEMA
- 2933 · 2933 | P-ISOPROPYLBENZYL ALCOHOL
- 굴절률
- 20 · n20/D 1.519(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 알코올: 혼합 가능
- 산도 계수 (pKa)
- 14.48 · 14.48±0.10(Predicted)
- 물리적 상태
- 액체
- 색상
- 무색투명~미황색
- 냄새
- 100 %에서 · 100.00%에서. 강한 커민 캐러웨이 매운 허브 가죽
- 냄새 유형
- 매운
- 생물학적 소스
- synthetic
- Merck
- 14 · 14,2619
- JECFA Number
- 864 · 864
- BRN
- 636665 · 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
- 2.37 · 2.37
- EPA
- 4 · 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
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- 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).
- HS 번호
- 29062990
- risk_code
- 22-38-36/37/38-20/21/22
- hazard_code
- Xn
- safety_code
- 26-36
- 기존화학 물질
- KE-21680
- Hazard Classifications
- Acute Tox. 4 OralSkin Irrit. 2
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
응용 분야
개요p-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.
출처Reported 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
용도4-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 설명4-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 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
상·하류 제품 정보
하류 제품
공급사50 곳
추가 설명
정의Found in caraway seed.
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