3,5-다이메틸-1-헥신-3-올
3,5-Dimethyl-1-hexyn-3-ol
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기본 정보
- CAS
107-54-0- 표준 SMILES
C#CC(C)(O)CC(C)C- InChIKey
NECRQCBKTGZNMH-UHFFFAOYSA-N- 분자식
- C8H14O
- 평균 분자량
- 126.2 g/mol
- 단동위원소 질량
- 126.10446507
이름 및 식별자
- 우선 이름
- 3,5-Dimethyl-1-hexyn-3-ol
- IUPAC
- 3,5-dimethylhex-1-yn-3-ol
- 현지명
- 3,5-다이메틸-1-헥신-3-올
- 영어명
- 3,5-Dimethyl-1-hexyn-3-ol
- 분자식
- C8H14O
- 분자량
- 126.2
이름 및 동의어
3,5-Dimethyl-1-hexyn-3-ol3,5-Dimethylhex-1-yn-3-ol107-54-0SurfynolSurfynol 611-HEXYN-3-OL, 3,5-DIMETHYL-Surfynol (VAN)dimethylhexynolDTXSID6041472dimethyl hexynolQ988C9BDWKHexynol, dimethyl-
이름 더 보기
3,5-다이메틸-1-헥신-3-올3,5-디메틸-1-헥신-3-올UNII:Q988C9BDWK3,5-Dimethyl-1-hexyn-3-3,5-dimethyl-1-hexyn-3-o3,5-dimethyl-1-hexyl-3-ol
NSC 978NSC-978EINECS 203-500-93,5-dimethylhexyn-3-olAI3-23126DTXCID4021472EC 203-500-9RefChem:486943
데이터베이스 식별자
- CAS
107-54-0、1321-33-1- PubChem CID
- 61018
- DTXSID
DTXSID6041472- ChEMBL
CHEMBL3184632- UNII
- Q988C9BDWK
- EC Number
- 203-500-9、953-042-5
- Nikkaji
- J35.170I
물성
구조 계산 물성보충 중
- XLogP
- 1.6
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 129
실험 및 물리화학적 성질
Food Contact Substances
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical DescriptionLiquid
물리화학적 성질
- 녹는점
- -39 °C · -39°C (estimate)
- 끓는 점
- 150 °C · 150 °C
- 밀도
- 0.86 · 0.86
- 증기 밀도
- 4.34 · 4.34 (vs air)
- 증기압
- 4.5 mm · 4.5 mm Hg ( 20 °C)
- 굴절률
- 1.44 · 1.44
- 인화점
- 57 °C · 57 °C
- 저장 조건
- Flammables area
- 용해도
- soluble in Chloroform, Ethyl Acetate
- 물리적 상태
- clear liquid
- 산도 계수 (pKa)
- 13.34 · 13.34±0.29(Predicted)
- Specific Gravity
- 0.854 · 0.854 (20/4℃)
- 색상
- Colorless to Light yellow to Light orange
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 21.8% (42 of 193) of reports.
Danger
H226 (77.7%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 193 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
유해성 정보
Regulatory Information
Chemical: 1-Hexyn-3-ol, 3,5-dimethyl-
1-Hexyn-3-ol, 3,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Hexyn-3-ol, 3,5-dimethyl- 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)
Status: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11452
1-Hexyn-3-ol, 3,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Flam. Liq. 3 (77.7%)
Acute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1986 3/PG 3
- HS 번호
- 2905290000
- risk_code
- 10-23/24/25-36
- hazard_code
- T
화학 및 산업
용도 및 제조
U.S. Production2023: 50,000 - <250,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesViscosity modifiers
General Manufacturing Information
Wholesale and Retail Trade
1-Hexyn-3-ol, 3,5-dimethyl-: ACTIVE
응용 분야
용도3,5-Dimethyl-1-hexyn-3-ol may be used to synthesize:3,5-Dimethyl-1-phenyl-1-hexen-3-ol via one-pot palladium-mediated hydrostannylation/Stille cross-coupling.3,5-dimethyl-1-hexyn-3-acetate via esterification with acetic anhydride in a neutral ionic liquid (1-butyl-3-methylimidazolium tetrafluoroborate).3,5-Dimethyl-3-hydroxy-1-hexen-1-yl benzoate via anti-Markovnikov addition of benzoic acid.
일반 설명Bimolecular rate constant for the reaction of the hydroxyl radical (OH) with 3,5-dimethyl-1-hexyn-3-ol has been been measured using the relative rate technique. Reaction of CO2 with 3,5-dimethyl-1-hexyn-3-ol catalyzed by CuCl in different ionic liquids and solvents has been investigated.
상·하류 제품 정보
상류 원료
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