3,3-다이메틸-1-부탄올

3,3-Dimethyl-1-butanol

HCID 12233CAS 26401-20-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)CCO
InChIKey: DUXCSEISVMREAX-UHFFFAOYSA-N
분자식: C6H14O
평균 분자량: 102.17 g/mol
단동위원소 질량: 102.10446507

개요

structure

이름 및 식별자

우선 이름: 3,3-Dimethyl-1-butanol
IUPAC: 3,3-dimethylbutan-1-ol
현지명: 3,3-다이메틸-1-부탄올
영어명: 3,3-Dimethyl-1-butanol
분자식: C6H14O
분자량: 102.17

이름 및 동의어

3,3-DIMETHYL-1-BUTANOL3,3-Dimethylbutan-1-ol624-95-31-Butanol, 3,3-dimethyl-DTXSID3060796543OYD666TNSC-54158RefChem:485455DTXCID0043347210-872-63,3-DimethylbutanolNeohexanol

이름 더 보기

3,3-다이메틸-1-부탄올3,3-다이메틸-1-부탄올(3,3-DIMETHYL-1-BUTANOL)3,3-dimethyl-1-butanoDimethylbutanolNeotame Impurity 2Neohexanol|||DMB|||DMB

MFCD000029283,3-Dimethyl-butan-1-olC6H14OCHEMBL2502926401-20-7tert-Hexanoltert-HEXYL ALCOHOLEINECS 210-872-6

데이터베이스 식별자

CAS: 26401-20-7、624-95-3
PubChem CID: 12233
DTXSID: DTXSID3060796
ChEMBL: CHEMBL25029
UNII: 543OYD666T
EC Number: 210-872-6
Nikkaji: J94.875F

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: 2
무거운 원자 수: 7
형식 전하: 0
복잡도: 42.6

실험 및 물리화학적 성질

SolventsSolvents -> Alcohols (<C12)

SpringerMaterials PropertiesBoiling point

LogP1.57

Physical DescriptionColorless liquid with an odor like alcohol; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 60 °C · −60 °C(lit.)
끓는 점: 143 °C · 143 °C(lit.)
밀도: 0.844 g/mL · 0.844 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.414(lit.)
인화점: 118 °F · 118 °F
저장 조건: 2 · 2-8°C
물리적 상태: 투명한 액체
산도 계수 (pKa): 15.17 · 15.17±0.10(Predicted)
색상: 무색 내지 거의 무색
수용성: 물에 약간 용해됩니다.
BRN: 1731466 · 1731466
Henry's Law Constant: 1 · 1.0×10-1 mol/(m3Pa) at 25℃, Wang et al. (2017)
InChI: 1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3
InChIKey: DUXCSEISVMREAX-UHFFFAOYSA-N
SMILES: CC(C)(C)CCO
NIST: 1 · 1-Butanol, 3,3-dimethyl-(624-95-3)
EPA: 3 · 3,3-Dimethyl-1-butanol (624-95-3)

화학적 성질

colorless liqui

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazards SummaryAcute inhalation of 270 mg/m3 causes cough in humans; Causes tetany and dyspnea in intraperitoneal lethal-dose studies of rats; [RTECS] May cause irritation; [Alfa Aesar MSDS] See 2-Methyl-1 butanol.

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

독성 정보

Adverse EffectsNeurotoxin - Acute solvent syndrome

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN 1987 3/PG 3
HS 번호: 29051990
risk_code: 10
safety_code: 23-24/25-23/24/25
포장분류: III
위험 등급: 3.2
기존화학 물질: KE-11256
Hazard Classifications: Flam. Liq. 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

용도 및 제조

General Manufacturing Information1-Butanol, 3,3-dimethyl-: ACTIVE

응용 분야

용도3,3-Dimethyl-1-butanol, is an organic building block used for the synthesis of various pharmaceutical compounds. It is an important intermediate in the synthesis of Neotame, an enhanced sweetening agent.

일반 설명3,3-Dimethyl-1-butanol is a glass forming material. The molecular dynamics of 3,3-dimethyl-1-butanol was studied.