기본 정보
- 표준 SMILES
Cc1cc(O)c(C)c2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2- InChIKey
WGVKWNUPNGFDFJ-DQCZWYHMSA-N- 분자식
- C28H48O2
- 평균 분자량
- 416.7 g/mol
개요
Beta-tocopherol is a tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 5 and 8. While it is found in low concentrations in many vegetable oils, only cottonseed oil contains significant amounts. It has a role as a plant metabolite and a food component. It is a tocopherol and a vitamin E.
이름 및 식별자
- 우선 이름
- Beta-Tocopherol
- IUPAC
- (2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
- 영어명
- [2R[2R*(4R*,8R*)]]-3,4-dihydro-2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol
- 분자식
- C28H48O2
- 분자량
- 416.67952
이름 및 동의어
BETA-TOCOPHEROL148-03-8d-beta-Tocopherol5,8-DimethyltocolCumotocopherolNeotocopherolp-Xylotocopherolbeta Tocopherol(2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-olCHEBI:477718K9365K9PX(2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
이름 더 보기
D-β-Tocopherolb-Tocopherolβ-D-TocopherolEinecs 240-747-1(+)-β-TocopherolTOCOPHEROL,D-β-(P)TOCOPHEROL, D-β-(P)(+)-beta-TocopherolTOCOPHEROL, D-BETA-
J236.825K9U6A490501(2R)-2,5,8-trimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol(2R)-2,5,8-trimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-olRefChem:567985RRR-BETA-TOCOPHEROL3,4-Dihydro-2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol
데이터베이스 식별자
- CAS
148-03-8、16698-35-4- PubChem CID
- 6857447
- DTXSID
DTXSID10873424- ChEBI
CHEBI:47771- UNII
- 8K9365K9PX、9U6A490501
- EC Number
- 205-708-5、240-747-1
- Nikkaji
- J236.825K
물성
구조 계산 물성
- XLogP
- 10.3
- 극성 표면적
- 29.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 475
실험 및 물리화학적 성질
LipidsLipids -> Prenol Lipids [PR] -> Quinones and hydroquinones [PR02] -> Vitamin E [PR0202]
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point< 25 °C
Physical DescriptionSolid
물리화학적 성질
- 끓는 점
- 516.3 · 516.3±49.0 °C(Predicted)
- 밀도
- 0.933 · 0.933±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- 용해도
- 클로로포름(적게), 에탄올(약간), 아세트산에틸(약간) 에 용해됨
- 물리적 상태
- 기름
- 산도 계수 (pKa)
- 11.05 · 11.05±0.40(Predicted)
- 색상
- 무색~황색
- 화장품 원료 기능
- 향기피부 컨디셔닝 - 밀폐제항산화제피부 컨디셔닝 - 기타
- InChI
- InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
- InChIKey
- WGVKWNUPNGFDFJ-DQCZWYHMSA-N
- SMILES
- [C@@]1(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC2=C(C)C=C(O)C(C)=C2CC1
- EPA
- 2 H-1-Benzopyran-6-ol, · 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)- (16698-35-4)
화학적 성질
Brownish Yellow Oil
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 2.8% (3 of 107) of reports.
Warning
H315 (97.2%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 107 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
유해성 정보
Regulatory Information
Directive (EC) No 46/2002
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-(4R,8R)-4,8,12-trimethyltridecyl-, (2R)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
EPA Safer ChemicalChemical: beta-Tocopherol
Hazard Classes and Categories
Acute Tox. 4 (100%)
Skin Irrit. 2 (97.2%)
안전 데이터
- tsca
- TSCA listed
- HS 번호
- 29362800
- safety_code
- 24/25
- 기존화학 물질
- KE-10770
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.
Organic substances that are required in small amounts for maintenance and growth, but which cannot be manufactured by the human body.
Tissue LocationsPlacenta
Cellular LocationsCytoplasm
용도 및 제조
Use Classification
EPA Safer Chemical Functional Use Classes -> Preservatives and Antioxidants
Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern
General Manufacturing Information
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-rel-: ACTIVE
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-: ACTIVE
응용 분야
용도One of the naturally occurring forms of Vitamin E. Is biologically less active than α-Tocopherol.
공급사50 곳
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