2,5-디메틸-2,5-헥산디올

2,5-다이메틸-2,5-헥산디올 · 2,5-디메틸-2,5-헥산디올 · 2,5-디하이드록시-2,5-디메틸헥산 · 2,5-DIMETHYLHEXANE-2,5-DIOL · 2,5-Hexanediol, 2,5-dimethyl- · 1,1,4,4-Tetramethyl-1,4-butanediol · nsc5595 · ai3-20685

https://huagongshe.com/ko/chemical/8031

식별자 및 물리적 특성

CAS No.	110-03-2
분자식	C8H18O2
평균 분자량	146.23 g/mol
단동위원소 질량	146.13067981 g/mol
SMILES	CC(C)(O)CCC(C)(C)O
InChIKey	ZWNMRZQYWRLGMM-UHFFFAOYSA-N
PubChem CID	8031
ChEMBL	CHEMBL1476371
EC No.	203-731-5
DTXSID	DTXSID0026830
현지명	2,5-디메틸-2,5-헥산디올

화학 및 물리적 성질

XLogP	0.8
극성 표면적	40.5
수소 결합 공여자 수	2
수소 결합 수용자 수	2
회전 가능 결합 수	3
무거운 원자 수	10
형식 전하	0
복잡도	91
밀도	0.898 G/ML @ 20 °C0,898 g/cm3
Color/Form	PRISMS FROM ETHYL ACETATE, FLAKES FROM PETROLEUM ETHERWHITE CRYSTALS
용해도	SOL IN WATERVERY SOL IN ALCOHOL, HOT BENZENE, CHLOROFORMSOL IN ACETONEINSOL IN CARBON TETRACHLORIDE, KEROSENE
끓는 점	118 °C @ 15 MM HG214-215 °C (lit.)
녹는점	92 °C86-90 °C (lit.)
Physical Description	Large CrystalsCBIWhite solid[HSDB] Crystalline flakes[MSDSonline]
Kovats Retention Index	916
증기압	0.18Pa at 20℃
굴절률	1.4429 (estimate)
인화점	126 °C
저장 조건	Keep in dark place,Sealed in dry,Room Temperature
물리적 상태	플레이크 크리스탈
pKa(산도 계수)	15.07±0.29(Predicted)
색상	하얀색
냄새	온화한 장뇌
용해도	녹는
BRN	1361437
헨리 상수	1.4×101 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI	1S/C8H18O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,5-6H2,1-4H3
InChIKey	ZWNMRZQYWRLGMM-UHFFFAOYSA-N
SMILES	CC(C)(O)CCC(C)(C)O
LogP(분배 계수)	0.21 at 23℃
NIST	2,5-Hexanediol, 2,5-dimethyl-(110-03-2)
EPA	2,5-Hexanediol, 2,5-dimethyl- (110-03-2)

화학적 성질

Colorless or white crystalline flakes. M.P. 93°C. B.P. 213°C. Soluble in water (20°C 140g/L), miscible with alcohol and most oils. Faint, camphorlike odor.

안전 및 규제

GHS 분류	DangerH315 (16.5%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (78.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P264, P264+P265, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 133 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
규제 정보	Chemical: 2,5-Hexanediol, 2,5-dimethyl-2,5-Hexanediol, 2,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2,5-Hexanediol, 2,5-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)SP - indicates a substance that is identified in a proposed Significant New Use Rule.Status: Active Update: 04-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/142632,5-Dimethyl-2,5-hexanediol: Does not have an individual approval but may be used under an appropriate group standard
유해성 요약	May cause irritation[MSDSonline]
Hazard Classes and Categories	Skin Irrit. 2 (16.5%)Eye Dam. 1 (78.9%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
관세 코드	29053980
안전 문구(S)	22-24/25
기존화학 물질	KE-11462
위험 등급	Eye Irrit. 2
저장 분류	11 - Combustible Solids

용도

2,5-Dimethyl-2,5-hexanediol was used in the synthesis of six- and seven-membered heterocyclic boron compounds containing intramolecular N-B bond.

일반 설명

2,5-Dimethyl-2,5-hexanediol on heteropoly acid catalyzed dehydration yields cyclic ethers via stereospecific intramolecular SN2 mechanism. It reacts with nitriles in concentrated sulfuric acid to yield Δ1-pyrrolines.

제조 및 합성 방법

제조 방법

The raw materials 2,5-Dimethyl-3-hexyne-2,5-diol (37.4 g, 263 mmol), ethyl acetate (60 mL), and Pd/C catalyst (0.285 g, 2.63 mmol, 1 mol %) were added to an autoclave. The hydrogen gas was slowly added to 10 bar. When the hydrogenation reaction was performed for 12 hours and then removed the hydrogen gas. Finally, 2,5-Dimethyl-2,5-hexanediol is obtained by purification.