3,5-디메틸-1-아다만탄올

3,5-Dimethyl-1-adamantanol

HCID 265793

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 707-37-9
표준 SMILES: CC12CC3CC(C)(C1)CC(O)(C3)C2
InChIKey: LBWCITVBZLTEKW-UHFFFAOYSA-N
분자식: C12H20O
평균 분자량: 180.29 g/mol
단동위원소 질량: 180.15141526

이름 및 식별자

우선 이름: 3,5-Dimethyl-1-adamantanol
IUPAC: 3,5-dimethyladamantan-1-ol
현지명: 3,5-디메틸-1-아다만탄올
영어명: 3,5-Dimethyl-1-adamantanol
분자식: C12H20O
분자량: 180.29

이름 및 동의어

3,5-Dimethyl-1-adamantanol707-37-91-Hydroxy-3,5-dimethyladamantane1,3-Dimethyl-5-hydroxyadamantane1,3-dimethyl-5-adamantanolUNII-L7QMG2CGV93,5-Dimethyl-1-hydroxyadamantaneL7QMG2CGV95,7-Dimethyl-3-adamantanolNSC-102294Dimethyladamantanol [USP]DTXSID10295485

이름 더 보기

3,5-디메틸-1-아다만탄올ST5202979NSC 102294AKOS BC-0635AG-690/09406022Memantine USP RC BMemantine Impurity 2Adamantane Impurity B3,5-dimethyl-1-goldalkaneol

Dimethyladamantanol (USP)TRICYCLO(3.3.1.1(SUP 3,7))DECAN-1-OL, 3,5-DIMETHYL-RefChem:91579DTXCID00246623LBWCITVBZLTEKW-UHFFFAOYSA-N3,5-dimethyladamantan-1-olMFCD00074775NSC102294

데이터베이스 식별자

CAS: 707-37-9
PubChem CID: 265793
DTXSID: DTXSID10295485
UNII: L7QMG2CGV9
EC Number: 615-150-8

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 240

실험 및 물리화학적 성질

Kovats Retention Index · 2건

1295；1315；1333；1345；1295

1807；1824；1840

물리화학적 성질

녹는점: 95 °C · 95 °C
끓는 점: 247.2 · 247.2±8.0 °C(Predicted)
밀도: 1.121 · 1.121±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 15.41 · 15.41±0.60(Predicted)
색상: 흰색에서 황백색까지
주요 응용: 소분자 약용
InChI: InChI=1S/C12H20O/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9,13H,3-8H2,1-2H3
InChIKey: LBWCITVBZLTEKW-UHFFFAOYSA-N
SMILES: C12(O)CC3(C)CC(CC(C)(C3)C1)C2

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H413 (25%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 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.