메틸(3-)-3-부텐-1-올
3-Methyl-3-buten-1-ol
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기본 정보
- CAS
763-32-6- 표준 SMILES
C=C(C)CCO- InChIKey
CPJRRXSHAYUTGL-UHFFFAOYSA-N- 분자식
- C5H10O
- 평균 분자량
- 86.13 g/mol
- 단동위원소 질량
- 86.07316494
개요
Isopentenyl alcohol is a primary alcohol having the structure of isopentyl alcohol but with a double bond between C-3 and one of the C-4 atoms. It has a role as a metabolite. It is a homoallylic alcohol and a primary alcohol.
이름 및 식별자
- 우선 이름
- 3-Methyl-3-buten-1-ol
- IUPAC
- 3-methylbut-3-en-1-ol
- 현지명
- 메틸(3-)-3-부텐-1-올
- 영어명
- 3-METHYL-3-BUTEN-1-OL
- 분자식
- C5H10O
- 분자량
- 86.13
이름 및 동의어
3-METHYL-3-BUTEN-1-OL3-Methylbut-3-en-1-ol763-32-6Isoprenol3-Buten-1-ol, 3-methyl-IsobutenylcarbinolMethallylcarbinol2-Methyl-1-buten-4-ol3-Isopentenyl alcoholIsopropenylethyl alcohol3-methyl-3-butenolDTXSID4052506
이름 더 보기
3-메틸-3-뷰텐-1-올3-메틸?-3-엔-1-올메틸(3-)-3-부텐-1-올3-메틸븉-3-엔-1-올(3-METHYLBUT-3-EN-1-OL)3-METHYL-3-BUTENE-1-OLMethyl-3-but-3-en-1-ol-3-buten-1-oL3-METHYL-3-BUTEN-1-OL FOR SYNTHESISNSC 12267
KJ25C8CPFA2-methyl-4-hydroxy-1-buteneNSC-122673DTXCID8031079RefChem:94752212-110-8Methallyl carbinolMFCD00002933
데이터베이스 식별자
- CAS
763-32-6- PubChem CID
- 12988
- DTXSID
DTXSID4052506- ChEMBL
CHEMBL3561140- ChEBI
CHEBI:62898- UNII
- KJ25C8CPFA
- EC Number
- 212-110-8
- Nikkaji
- J126.164I
물성
구조 계산 물성보충 중
- XLogP
- 1.3
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 47.9
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
PolymersOther Classes -> Alcohols and Polyols, Other
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (3-Methylbut-3-en-1-ol) -> IFRA transparency List
Pesticides
Agrochemicals -> Pesticide active substances
Active substance -> EU Pesticides database: Not approved
Flavoring AgentsEU Flavoring substances
Solubility170 g/L @ 20 °C (exp)
Boiling Point130.00 °C. @ 760.00 mm Hg
Vapor Pressure20.0 [mmHg]
Physical Description
Liquid
Colorless liquid; [Acros Organics MSDS]
물리화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P264+P265, P280, P303+P361+P353, P305+P354+P338, P317, P319, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 471 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 3-Buten-1-ol, 3-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Buten-1-ol, 3-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Buten-1-ol, 3-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
2007/442
Status: Active Update: 02-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/13202
3-Methyl-3-buten-1-ol: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
No mortalities observed in rats exposed to saturated atmosphere at 20 degrees C for 8 hours; Causes eye but no skin irritation in rabbits; [IUCLID] Causes changes in urine composition and decreased immune response in 90-day intermittent inhalation studies of rats; [RTECS] Safe when used as a flavoring agent in food; [EFSA] May cause serious eye injury; [ECHA REACH Registrations] A eye irritant; [Acros Organics MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
안전 데이터
- wgk
- 1
- tsca
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
Uses
Naturally occurs in the volatiles of pineapple essence; Used to make fragrance ingredients; [IUCLID] A flavoring agent that naturally occurs in roasted chicken and wine; [EFSA] Used in fuel formulation, as a monomer in polymer production, and to make large scale and fine chemicals; [ECHA REACH Registrations]
U.S. Production2023: <75,000 lb
Consumer UsesProcessing aids not otherwise specified
Industry UsesFragrance
Use ClassificationFragrance Ingredients
General Manufacturing Information
Other (requires additional information)
3-Buten-1-ol, 3-methyl-: ACTIVE
응용 분야
용도3-Methyl-3-buten-1-ol was used to study the rate coefficient for the gas-phase reaction of OH radical with 3-methyl-3-buten-1-ol.
일반 설명3-Methyl-3-buten-1-ol is a volatile aliphatic alcohol found in the extracts of basil and thyme leaves, immature mangaba fruits and some honey samples.
상·하류 제품 정보
상류 원료
관련 반응
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