2,4,4-트리메칠-2-옥사졸린

4,5-Dihydro-2,4,4-trimethyloxazole

HCID 74496CAS 1772-43-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC1=NC(C)(C)CO1
InChIKey: HZRZMHNRCSIQFT-UHFFFAOYSA-N
분자식: C6H11NO
평균 분자량: 113.16 g/mol
단동위원소 질량: 113.08406397

이름 및 식별자

우선 이름: 4,5-Dihydro-2,4,4-trimethyloxazole
IUPAC: 2,4,4-trimethyl-5H-1,3-oxazole
현지명: 2,4,4-트리메칠-2-옥사졸린
영어명: 2,4,4-Trimethyl-2-oxazoline
분자식: C6H11NO
분자량: 113.16

이름 및 동의어

2,4,4-Trimethyl-2-oxazolineOXAZOLE, 4,5-DIHYDRO-2,4,4-TRIMETHYL-4,5-Dihydro-2,4,4-trimethyloxazoleEINECS 217-201-6DTXSID10170268NSC 107049RefChem:507732DTXCID9092759217-201-61772-43-62,4,4-Trimethyl-4,5-dihydrooxazole2,4,4-trimethyl-5H-1,3-oxazole

이름 더 보기

2,4,4-트라이메틸-2-옥사졸린2,4,4-트리메칠-2-옥사졸린Trimethyloxazoline2,4,4-trimethyl oxazoline2,4,4-Trimethyl-2-oxazole2,4,4-TRIMETHYL-2-OXAZOLINE 99%2,4,4-Trimethyl-2-oxazoline,99%2-Methyl-4,4-dimethyl-2-oxazoline

2,4,4-trimethyloxazolineMFCD000053012,4,4-trimethyl-1,3-oxazolineSCHEMBL4284172,4,4-trimethyl-5H-oxazole2,4,4-Trimethyl-4,5-dihydro-1,3-oxazole2,4,4,-trimethyl-2-oxazolineCS-0204303

데이터베이스 식별자

CAS: 1772-43-6
PubChem CID: 74496
DTXSID: DTXSID10170268
EC Number: 217-201-6
Nikkaji: J1.779E

물성

구조 계산 물성

XLogP: 0.4
극성 표면적: 21.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 8
형식 전하: 0
복잡도: 126

물리화학적 성질

녹는점: 113.5 °C · 113.5°C
끓는 점: 112 · 112-113 °C(lit.)
밀도: 0.887 g/mL · 0.887 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.4213(lit.)
인화점: 55 °F · 55 °F
저장 조건: 2 · Storage temp. 2-8°C
산도 계수 (pKa): 5.9 · 5.90±0.70(Predicted)
물리적 상태: 투명한 액체
색상: 무색 내지 거의 무색
BRN: 107665 · 107665
InChI: 1S/C6H11NO/c1-5-7-6(2,3)4-8-5/h4H2,1-3H3
InChIKey: HZRZMHNRCSIQFT-UHFFFAOYSA-N
SMILES: CC1=NC(C)(C)CO1

화학적 성질

CLEAR COLOURLESS LIQUID

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger 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 45 reports by companies from 2 notifications to the ECHA C&L Inventory.；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 Information2,4,4-Trimethyl-2-oxazoline: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

규제 정보

Regulatory Information2,4,4-Trimethyl-2-oxazoline: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk: 3
ridadr: UN 1993 3/PG 2
HS 번호: 2934999090
risk_code: 11
hazard_code: F
safety_code: 16-29-33
포장분류: II
위험 등급: 3
Hazard Classifications: Flam. Liq. 2
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야

용도2,4,4-Trimethyl-2-oxazoline was used in the synthesis of 2,2-dimethyloxazolines of C2-elongated fatty acids.

제조 방법

2,4,4-Trimethyl-2-oxazoline can be prepared by the thermal condensation (98-110 °C) of acetic acid and 2-amino-2-methyl-1-propanol in 73% yield (eq 1).