CAS 600-36-2 2,4-Dimethyl-3-pentanol (HCID 11752)

기본 정보

CAS: 600-36-2
표준 SMILES: CC(C)C(O)C(C)C
InChIKey: BAYAKMPRFGNNFW-UHFFFAOYSA-N
분자식: C7H16O
평균 분자량: 116.2 g/mol
단동위원소 질량: 116.12011513

이름 및 식별자

우선 이름: 2,4-Dimethyl-3-pentanol
IUPAC: 2,4-dimethylpentan-3-ol
현지명: 디메틸l(2,4)-3-펜탄올
영어명: 2,4-Dimethyl-3-pentanol
분자식: C7H16O
분자량: 116.2

이름 및 동의어

2,4-DIMETHYL-3-PENTANOL2,4-Dimethylpentan-3-olDiisopropylcarbinolDiisopropylmethanol3-Pentanol, 2,4-dimethyl-2,4-Dimethyl-3-hydroxypentaneNSC 8696EINECS 209-993-7UNII-N54K81P01FN54K81P01FNSC-8696DIISOPROPYLMETHYL ALCOHOL

이름 더 보기

2,4-다이메틸-3-펜탄올디메틸l(2,4)-3-펜탄올2,4-dimethyl-3-pentano2-4-Dimethyl-pentanol-32,4-dimethylpentyl-3-ol2,4-dimethyl-pentan-3-ol2,4-Dimethylpentane-3-ol

DTXSID90220752,4-DIMETHYL-3-PENTYL ALCOHOL2,4Dimethylpentan3olRefChem:825053Pentanol, 2,4dimethyl2,4Dimethyl3hydroxypentaneDTXCID302075UN1987

데이터베이스 식별자

CAS: 600-36-2
PubChem CID: 11752
DTXSID: DTXSID9022075
ChEMBL: CHEMBL2260956
UNII: N54K81P01F
EC Number: 209-993-7
Nikkaji: J95.491H

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 8
형식 전하: 0
복잡도: 49.4

실험 및 물리화학적 성질

SolventsSolvents -> Alcohols (<C12)

SpringerMaterials PropertiesBoiling point

LogP2.31

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: -70 °C · -70°C
끓는 점: 139 · 139-140 °C (lit.)
밀도: 0.829 g/mL · 0.829 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.425(lit.)
인화점: 99 °F · 99 °F
저장 조건: Store at room temperature
산도 계수 (pKa): 15.04 · 15.04±0.20(Predicted)
물리적 상태: 투명한 액체
색상: 무색 내지 거의 무색
수용성: 32.4 g/L · 32.4g/L(20℃)
BRN: 1731593 · 1731593
Henry's Law Constant: 4 · 4.0×10-1 mol/(m3Pa) at 25℃, Yaffe et al. (2003)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information2,4-Dimethyl-3-pentanol: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1건

Causes optic nerve neuropathy in 26-week intermittent inhalation studies (mammal species not specified); Causes other degenerative changes in brain and other changes in liver and kidney in 26-week intermittent oral studies of rabbits; [RTECS] An irritant; [Alfa Aesar MSDS] See Methyl alcohol.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

독성 정보

Adverse EffectsNeurotoxin - Other CNS neurotoxin

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: SA6660000
ridadr: UN 1987 3/PG 3
HS 번호: 29051990
risk_code: 10-22-37/38-41
hazard_code

화학 및 산업

용도 및 제조

General Manufacturing Information3-Pentanol, 2,4-dimethyl-: ACTIVE

응용 분야

용도2,4-Dimethyl-3-pentanol was used as a proton source in the diastereoselective coupling with 2-substituted acrylate derivatives. It was used in the polymerization of 1,1′-(1,3-phenylene) diethanol (1,3-diol) and diisopropyl adipate.