기본 정보
- 표준 SMILES
C/C(=C\CO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C- InChIKey
BOTWFXYSPFMFNR-PYDDKJGSSA-N- 분자식
- C20H40O
- 평균 분자량
- 296.5 g/mol
- 단동위원소 질량
- 296.3079159
개요
Phytol is a diterpenoid that is hexadec-2-en-1-ol substituted by methyl groups at positions 3, 7, 11 and 15. It has a role as a schistosomicide drug, a plant metabolite and an algal metabolite. It is a diterpenoid and a long-chain primary fatty alcohol.
이름 및 식별자
- 우선 이름
- Phytol
- IUPAC
- (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol
- 현지명
- 피톨
- 영어명
- Phytol
- 분자식
- C20H40O
- 분자량
- 296.53
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
150-86-7- PubChem CID
- 5280435
- DTXSID
DTXSID1040586- ChEMBL
CHEMBL1644111、CHEMBL3039479- ChEBI
CHEBI:17327- UNII
- MZQ4XE15TP
- EC Number
- 205-776-6、416-120-5
- Nikkaji
- J6.120D
물성
구조 계산 물성
- XLogP
- 8.2
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 21
- 형식 전하
- 0
- 복잡도
- 255
실험 및 물리화학적 성질
Solubility
very slightly
Practically insoluble to insoluble in water
Soluble (in ethanol)
Boiling Point
202.00 to 204.00 °C. @ 10.00 mm Hg
131-132 °C (0.1 mm Hg)
Physical Description
Solid
Colourless to yellow viscous liquid; Faint floral aroma
물리화학적 성질
- 녹는점
- 25 °C · <25 °C
- 끓는 점
- 202 · 202-204 °C (10 mmHg)
- 밀도
- 0.85 · 0.85
- 굴절률
- 1.461 · 1.461-1.469
- FEMA
- 4196 · 4196 | PHYTOL
- 인화점
- 179 ℃ · 179℃ (Cleveland open test)
- 저장 조건
- 2 · Inert atmosphere,2-8°C
- 용해도
- 클로로포름, 메탄올(소량)에 용해됨
- 산도 계수 (pKa)
- 14.45 · 14.45±0.10(Predicted)
- 물리적 상태
- 기름
- 색상
- 밝은 노란색에서 노란색까지
- 냄새
- 100 %에서 · 100.00%에서. 섬세한 꽃 발삼 파우더리 왁스
- 냄새 유형
- 꽃향기
- Merck
- 14 · 14,7390
- JECFA Number
- 1832 · 1832
- Henry's Law Constant
- 1 · 1.0×10-2 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- 안정성
- 감광성
- 화장품 원료 기능
- 피부 컨디셔닝 - 보습제향수향기
- InChIKey
- BOTWFXYSPFMFNR-PFIWFTBQSA-N
- LogP
- 8.23 · 8.23
- EPA
- Phytol (150-86-7)
화학적 성질
Colorless to yellow viscous liquid with a faint floral scent, found naturally in jasmine essential oil and tea. It cannot dissolve in water, but is able to dissolve in organic solvents.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1540) of reports.
Warning
H315 (> 99.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1540 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
유해성 정보
Regulatory Information
Chemical: 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, [R-[R*,R*-(E)]]-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 12-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19523
Phytol: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Skin Irrit. 2 (> 99.9%)
Skin Irrit. 2 (100%)
안전 데이터
- tsca
- TSCA listed
- rtecs
- TJ3490000
- 독성
- rabbit,LD50,skin,> 5gm/kg (5000mg/kg),Food and Chemical Toxicology. Vol. 20, Pg. 811, 1982.
- HS 번호
- 29052290
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 37/39-26-36
- 기존화학 물질
- KE-33600
화학 및 산업
약리 정보
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
응용 분야
개요Phytol is a diterpene alcohol obtained from the degradation of chlorophyll and has been used in the synthesis of Vitamins E and K. During the digestion process of ruminants, phytol is liberated from chlorophyll and converted to phytanic acid to be stored in fats. While humans cannot derive phytol from chlorophyll, free phytol, obtained from the consumption of ruminant adipose tissue and dairy products, is readily absorbed in the small intestine and converted to phytanic acid. Phytanic acid accumulates to toxic levels in a number of metabolic disorders, and the conversion of phytol to phytanic acid has been shown to be regulated via the activation of peroxisome proliferator-activated receptor α (PPARα). Phytol and its metabolites have also been reported to activate retinoid X receptors (RXRs; Kis range from 2.3-67.2 μM) and to promote the activity of PPAR/RXR heterodimers. Phytol also demonstrates sedative and anxiolytic effects through interaction with the GABAA receptor, and it has been explored as an antischistosomal agent in a mouse model of schistosomiasis.
출처Reported found in Herniaria incana lam oil Greece (2.60%) and Witch hazel leaf oil (9.79%).
용도trans-Phytol is a reagent that is used in the preparation of α-tocopherol analogs as mitochondrial antioxidants. It is also used as a precursor for the manufacture of synthetic forms of vitamin E and vitamin K1.
제조 방법
생산 방법Phytol can be obtained from natural raw materials by a variety of processes. The industrial synthesis of phytol starts from isophytol. The latter is first treated with formic acid to give phytyl formate, from which (Z, E )-phytol (isomer ratio 3 : 7) is obtained by saponification or transesterification.
상·하류 제품 정보
하류 제품
공급사50 곳
추가 설명
정의ChEBI: Phytol is a diterpenoid that is hexadec-2-en-1-ol substituted by methyl groups at positions 3, 7, 11 and 15. It has a role as a plant metabolite, a schistosomicide drug and an algal metabolite. It is a diterpenoid and a long-chain primary fatty alcohol.
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