1,3-다이메틸아다만트산염

1,3-Dimethyladamantane

HCID 12800CAS 702-79-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC12CC3CC(C1)CC(C)(C3)C2
InChIKey: CWNOIUTVJRWADX-UHFFFAOYSA-N
분자식: C12H20
평균 분자량: 164.29 g/mol
단동위원소 질량: 164.15650064

개요

1,3-dimethyladamantane is a polycyclic alkane and a member of adamantanes. It derives from a hydride of an adamantane.

이름 및 식별자

우선 이름: 1,3-Dimethyladamantane
IUPAC: 1,3-dimethyladamantane
현지명: 1,3-다이메틸아다만트산염
영어명: 1,3-Dimethyladamantane
분자식: C12H20
분자량: 164.29

이름 및 동의어

1,3-DIMETHYLADAMANTANE702-79-4Adamantane, 1,3-dimethyl-1,3-dimethyltricyclo[3.3.1.13,7]decane96G4OD5Z591,3-Dimethyltricyclo(3.3.1.13,7)decaneDTXSID1049439CHEBI:479001,3-dimethyltricyclo[3.3.1.1(3,7)]decane1,3-dimethyltricyclo(3.3.1.1(3,7))decaneRefChem:414687DTXCID0029399

이름 더 보기

1,3-다이메틸아다만트산염1,3-디메틸아다만트산염디메틸아다맨탄1,3-다이메틸아다만트산염(1,3-DIMETHYLADAMANTANE)1,3-다이메틸아다만테인1,3-DIMETHYL ADAMANTINEDimethyladamantaneMeMantine Related CoMpound A1,3-Dimethyladamanta1, 3-dimethylfungane3-Dimethyl AdamantaneAdamantane Impurity AMemantine intermediate

1-3-Dimethyladamantane1,3-dimethyl adamantaneMFCD00074755Memantine USP RC A(1r,3r,5s,7s)-1,3-dimethyladamantaneTricyclo[3.3.1.1(3,7)]decane, 1,3-dimethyl-1,5-DimethyladamantaneUNII-96G4OD5Z59

데이터베이스 식별자

CAS: 702-79-4
PubChem CID: 12800
DTXSID: DTXSID1049439
ChEBI: CHEBI:47900
UNII: 96G4OD5Z59
EC Number: 211-870-8
Nikkaji: J193.069I

물성

구조 계산 물성

XLogP: 4.6
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 0
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 182

실험 및 물리화학적 성질

SpringerMaterials PropertiesDensity

물리화학적 성질

녹는점: -30 °C · -30 °C
끓는 점: 201.5 °C · 201.5 °C
밀도: 0.886 g/mL · 0.886 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.478(lit.)
인화점: 127 °F · 127 °F
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 투명한 액체
Specific Gravity: 0.886 · 0.886
색상: 무색 내지 거의 무색
안정성: 안정적인. 강한 산화제와 호환되지 않습니다. 가연성.
InChI: InChI=1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3
InChIKey: CWNOIUTVJRWADX-UHFFFAOYSA-N
SMILES: C12(C)CC3CC(CC(C)(C3)C1)C2
NIST: 1 · Adamantane, 1,3-dimethyl-(702-79-4)

화학적 성질

clear colourless liquid

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 55 reports by companies from 6 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationStatus: Active Update: 28-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23627

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

안전 데이터

wgk: 3
ridadr: UN 1993 3/PG 3
HS 번호: 29021990
risk_code: 10
hazard_code: F
safety_code: 16-60
포장분류: III
위험 등급: 3
Hazard Classifications: Flam. Liq. 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 2건

용도1,3-Dimethyladamantane is a dimethylated adamantane derivative. Memantine impurity A. Memantine Related Compound A (1,3-Dimethyladamantane).

일반 설명1,3-Dimethyladamantane undergoes C-H insertion reaction with phenylchlorocarbene. It reacts with with molecular oxygen in the presence of N-hydroxyphthalimide combined with cobalt salts to yield 3,5-dimethyladamantan-1-ol and 5,7-dimethyladamantane-1,3-diol.