3,5-Dimethyl-1-hexyn-3-ol (HCID 61018)

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 물성

XLogP: 1.6
극성 표면적: 20.2 Å²
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 · 2건

FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

Physical DescriptionLiquid

물리화학적 성질

녹는점: -39 °C · -39°C (estimate)
끓는 점: 150 · 150-151 °C (lit.)
밀도: 0.859 g/mL · 0.859 g/mL at 25 °C (lit.)
증기 밀도: 4.34 · 4.34 (vs air)
증기압: 4.5 mm · 4.5 mm Hg ( 20 °C)
굴절률: 20 · n20/D 1.434(lit.)
인화점: 112 °F · 112 °F
저장 조건: Flammables area
용해도: soluble in Chloroform, Ethyl Acetate
물리적 상태: 투명한 액체
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
냄새: 장뇌 같은 냄새
수용성: 11.6 g/L · 11.6g/L at 20℃
InChI: 1S/C8H14O/c1-5-8(4,9)6-7(2)3/h1,7,9H,6H2,2-4H3
InChIKey: NECRQCBKTGZNMH-UHFFFAOYSA-N
SMILES: CC(C)CC(C)(O)C#C
LogP: 1.85 · 1.85
EPA: 3 · 3,5-Dimethyl-1-hexyn-3-ol (107-54-0)

화학적 성질

clear colorless to yellowish liquid

안전 및 규제

GHS 분류

GHS Classification · 6건

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 · 4건

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 · 2건

Flam. Liq. 3 (77.7%)

Acute Tox. 4 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 1986 3/PG 3
HS 번호: 29052900
risk_code: 10-23/24/25-36
hazard_code: T
safety_code: 16-26-36/37/39-45
포장분류: III
위험 등급: 3.2
기존화학 물질: KE-11490
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 3
스토리지 클래스: 3 - Flammable liquids

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 · 2건

Wholesale and Retail Trade

1-Hexyn-3-ol, 3,5-dimethyl-: ACTIVE

응용 분야 · 2건

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.