기본 정보
- 표준 SMILES
CC(C)(O)CCC(C)(C)O- InChIKey
ZWNMRZQYWRLGMM-UHFFFAOYSA-N- 분자식
- C8H18O2
- 평균 분자량
- 146.23 g/mol
- 단동위원소 질량
- 146.13067981
이름 및 식별자
- 우선 이름
- 2,5-Dimethyl-2,5-hexanediol
- IUPAC
- 2,5-dimethylhexane-2,5-diol
- 현지명
- 2,5-디메틸-2,5-헥산디올
- 영어명
- 2,5-Dimethyl-2,5-hexanediol
- 분자식
- C8H18O2
- 분자량
- 146.23
이름 및 동의어
2,5-DIMETHYL-2,5-HEXANEDIOL110-03-22,5-Dimethylhexane-2,5-diol2,5-Hexanediol, 2,5-dimethyl-Dimethylhexanediol2,5-DIHYDROXY-2,5-DIMETHYLHEXANEDTXSID0026830UNII-3PNB2S8721HSDB 5395NSC 5595NSC-5595EINECS 203-731-5
이름 더 보기
2,5-다이메틸-2,5-헥산디올2,5-디메틸-2,5-헥산디올2,5-디하이드록시-2,5-디메틸헥산1,1,4,4-Tetramethyl-1,4-butanediolnsc55955-hexanediol-2,5-hexanedioLDiMethyl-2,5-hexan2,5-Dimethyl-2,5-hex
AI3-20685DTXCID1068302,5-DIMETHYL-2,5-HEXANEDIOL [HSDB]EC 203-731-5RefChem:829362,5Dimethylhexane2,5diol2,5Hexanediol, 2,5dimethyl1,1,4,4Tetramethyl1,4butanediol
데이터베이스 식별자
- CAS
110-03-2- PubChem CID
- 8031
- DTXSID
DTXSID0026830- ChEMBL
CHEMBL1476371- UNII
- 3PNB2S8721
- EC Number
- 203-731-5
- Nikkaji
- J126.489C
물성
구조 계산 물성
- XLogP
- 0.8
- 극성 표면적
- 40.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 91
실험 및 물리화학적 성질
Density0.898 G/ML @ 20 °C
Color/Form
PRISMS FROM ETHYL ACETATE, FLAKES FROM PETROLEUM ETHER
WHITE CRYSTALS
Solubility
SOL IN WATER; VERY SOL IN ALCOHOL, HOT BENZENE, CHLOROFORM
SOL IN ACETONE; INSOL IN CARBON TETRACHLORIDE, KEROSENE
Boiling Point118 °C @ 15 MM HG
Melting Point92 °C
Physical Description
Large Crystals; CBI
White solid; [HSDB] Crystalline flakes; [MSDSonline]
Kovats Retention Index916
물리화학적 성질
- 녹는점
- 86 · 86-90 °C (lit.)
- 끓는 점
- 214 · 214-215 °C (lit.)
- 밀도
- 0 · 0,898 g/cm3
- 증기압
- 0.18 Pa · 0.18Pa at 20℃
- 굴절률
- 1.4429 · 1.4429 (estimate)
- 인화점
- 126 °C · 126 °C
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 물리적 상태
- 플레이크 크리스탈
- 산도 계수 (pKa)
- 15.07 · 15.07±0.29(Predicted)
- 색상
- 하얀색
- 냄새
- 온화한 장뇌
- 수용성
- 녹는
- BRN
- 1361437 · 1361437
- Henry's Law Constant
- 1.4 · 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
- 0.21 at · 0.21 at 23℃
- NIST
- 2 · 2,5-Hexanediol, 2,5-dimethyl-(110-03-2)
- EPA
- 2 · 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
GHS Classification
Danger
H315 (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.
유해성 정보
Regulatory Information
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/14263
2,5-Dimethyl-2,5-hexanediol: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [MSDSonline]
Hazard Classes and CategoriesSkin Irrit. 2 (16.5%)；Eye Dam. 1 (78.9%)
규제 정보
Regulatory Information
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/14263
2,5-Dimethyl-2,5-hexanediol: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29053980
- safety_code
- 22-24/25
- 기존화학 물질
- KE-11462
- Hazard Classifications
- Eye Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
- 유해 물질 데이터
- 110-03-2(Hazardous Substances Data)
화학 및 산업
용도 및 제조
Uses
Used as a chemical intermediate; [HSDB]
CHEMICAL INTERMEDIATE
U.S. Production2023: 400,000 - <550,000 lb；2022: 850,000 - <1,000,000 lb；2021: 1,000,000 - <2,500,000 lb；2020: 250,000 - <400,000 lb
Industry UsesCatalyst；Intermediate；CBI
Methods of ManufacturingPROBABLY BY REDUCTION OF 2,5-DIMETHYL-3-HEXYNE-2,5-DIOL IN THE PRESENCE OF A PALLADIUM OR PLATINUM CATALYST
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing；Plastics Product Manufacturing；CBI
2,5-Hexanediol, 2,5-dimethyl-: ACTIVE
응용 분야
용도2,5-Dimethyl-2,5-hexanediol was used in the synthesis of six- and seven-membered heterocyclic boron compounds containing intramolecular N-B bond.
일반 설명2,5-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 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.
상·하류 제품 정보
상류 원료
하류 제품
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