3,3-디메틸-1-부틴
3,3-Dimethyl-1-butyne
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기본 정보
- CAS
917-92-0- 표준 SMILES
C#CC(C)(C)C- InChIKey
PPWNCLVNXGCGAF-UHFFFAOYSA-N- 분자식
- C6H10
- 평균 분자량
- 82.14 g/mol
- 단동위원소 질량
- 82.07825032
개요
inhibits cytochrome P450 2E1 T303A; structure in first source
이름 및 식별자
- 우선 이름
- 3,3-Dimethyl-1-butyne
- IUPAC
- 3,3-dimethylbut-1-yne
- 현지명
- 3,3-디메틸-1-부틴
- 영어명
- 3,3-Dimethyl-1-butyne
- 분자식
- C6H10
- 분자량
- 82.14
이름 및 동의어
3,3-Dimethyl-1-Butyne917-92-03,3-DIMETHYLBUTYNEt-butyl acetylene3,3,3-TrimethylpropyneDTXSID70238671RefChem:90801DTXCID20161162213-035-33,3-dimethylbut-1-ynetert-Butylacetylene1-Butyne, 3,3-dimethyl-
이름 더 보기
3,3-다이메틸-1-뷰타인3,3-다이메틸-1-부틴3,3-디메틸-1-부틴3,3-dimethyl-but-1-yneNeohexyne-1-butynet-butylacetyene(CH3)3CCequivCH
t-Butylacetylenetert-ButylethyneMFCD000088523,3-Dimethylbutyne-1tert-butylacetyienetert-butylacetylidetBuC identical withCHPX4NL23U52
데이터베이스 식별자
- CAS
917-92-0- PubChem CID
- 13512
- DTXSID
DTXSID70238671- ChEMBL
CHEMBL1908221- UNII
- PX4NL23U52
- EC Number
- 213-035-3
- Nikkaji
- J132.792E
물성
구조 계산 물성보충 중
- XLogP
- 2.2
- 극성 표면적
- 0 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 0
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 73.9
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Aliphatics, Unsaturated
SpringerMaterials PropertiesSchoenflies notation
Vapor Pressure398.0 [mmHg]
Physical DescriptionColorless liquid; Boiling point = 37-38 deg C; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- -78 °C · -78 °C (lit.)
- 끓는 점
- 37 · 37-38 °C (lit.)
- 밀도
- 0.667 g/mL · 0.667 g/mL at 25 °C (lit.)
- 증기압
- 7.88 psi · 7.88 psi ( 20 °C)
- 굴절률
- 20 · n20/D 1.374(lit.)
- 인화점
- 30 °F · <−30 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 액체
- 색상
- 무색의
- 수소이온지수(pH)
- 7.51 at · 7.51 at 24.8℃ and 10g/L
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H224 (71.9%): Extremely flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 57 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
REACH registered substance: 3,3-dimethylbutyne (EC: 213-035-3)
1-Butyne, 3,3-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; Harmful by ingestion (may cause lung damage by aspiration); [Alfa Aesar MSDS] See 1-Butyne.
Hazard Classes and CategoriesFlam. Liq. 1 (71.9%)
안전 데이터
- wgk
- 3
- ridadr
- UN 3295 3/PG 2
- HS 번호
- 29012990
- risk_code
- 12-36/37/38
- hazard_code
- F+,Xi
- safety_code
- 3-16-26-33-7/9
- 포장분류
- I
- 위험 등급
- 3
- 기존화학 물질
- KE-11273
- Hazard Classifications
- Aquatic Chronic 3Flam. Liq. 2
화학 및 산업
응용 분야
개요3,3-Dimethyl-1-butyne is a colourless liquid that is soluble in most organic solvents and readily reacts with air. It is a reactive intermediate that can be synthesised from cyclopentene oxide. This molecule possesses an acidic hydrogen atom on the methyl group and a nucleophilic hydrogen atom on the butyl group. The reaction mechanism is believed to involve a nucleophilic attack by the nucleophile on the acidic hydrogen atom, thereby initiating a substitution reaction. The activation energy is relatively low due to the non-polar solvent and polar reactants involved in this process.
용도3,3-Dimethyl-1-butyne is used as an active pharmaceutical intermediate for terbinafine. It is also used in the preparation of 2,2,7,7-tetramethyl-octa-3,5-diyne. Further, it is used in the synthesis of erythro and threo isomers of B-(3,3-dimethyl-1,2-dideuterio-1-butyl)-9-BBN by hydroboration-deuteronolysis-hydroboration sequence.
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