3,3-Dimethyl-1-butyne (HCID 13512)

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-Butylacetylenet-Butylacetylene

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

1-Butyne, 3,3-dimethyl-MFCD00008852tert-ButylethynePX4NL23U52CHEMBL190822151730-68-81-BUTYNE,3,3-DIMETHYL-3,3-Dimethylbutyne-1

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 물성

XLogP: 2.2
극성 표면적: 0 Å²
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
수용성: 클로로포름, 벤젠, 톨루엔과 혼합 가능. 물과 섞이지 않습니다.
BRN: 1697100 · 1697100
Henry's Law Constant: 4.6 · 4.6×10-4 mol/(m3Pa) at 25℃, Yaws (2003)
안정성: 안정적이지만 가연성이 높습니다. 공기와 쉽게 폭발성 혼합물을 형성합니다. 낮은 인화점을 참고하세요.
InChI: 1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3
InChIKey: PPWNCLVNXGCGAF-UHFFFAOYSA-N
SMILES: CC(C)(C)C#C
NIST: 1 · 1-Butyne, 3,3-dimethyl-(917-92-0)

화학적 성질

colourless liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

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 · 2건

Status: Active Update: 29-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/12565

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
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 2건

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.