(1R,2R)-TRANS-1,2-사이클로헥산디올

trans-1,2-Cyclohexanediol

HCID 92886

기본 정보

CAS: 1072-86-2
표준 SMILES: O[C@@H]1CCCC[C@H]1O
InChIKey: PFURGBBHAOXLIO-PHDIDXHHSA-N
분자식: C6H12O2
평균 분자량: 116.16 g/mol
단동위원소 질량: 116.08372962

개요

Trans-cyclohexane-1,2-diol is a cyclohexane-1,2-diol with trans-configuration. It is a metabolite of cyclohexene oxide and other such compounds. It has a role as a human xenobiotic metabolite.

이름 및 식별자

우선 이름: trans-1,2-Cyclohexanediol
IUPAC: trans-(1R,2R)-cyclohexane-1,2-diol
현지명: (1R,2R)-TRANS-1,2-사이클로헥산디올
영어명: (1R,2R)-trans-1,2-Cyclohexanediol
분자식: C6H12O2
분자량: 116.16

이름 및 동의어

trans-1,2-Cyclohexanedioltrans-Cyclohexane-1,2-diol1460-57-7trans-1,2-Dihydroxycyclohexane1,2-Cyclohexanediol, trans-CHEBI:1693189G7G95Z1YNSC-34836NSC-150568J237.203GRefChem:9332521,2-cyclohexanediol, (trans)-

이름 더 보기

(1R,2R)-TRANS-1,2-사이클로헥산디올(1R,2R)-1,2-Cyclohexanediol-(R,R)-(-)-1,2-CYCLOHEXANEDIOL(1R)-TRANS-1,2-CYCLOHEXANEDIOL[1R,2R,(-)]-1,2-Cyclohexanediol(1R,2R)-trans-1,2-Cyclohexanediol,98%(1R,2R)-TRANS-1,2-CYCLOHEXANEDIOL 98%(1R,2R)-cyclohexane-1,2-diol - [C81272](1R,2R)-(-)-TRANS-1,2-CYCLOHEXANEDIOLFLU KABRAND CH

215-956-6(1R,2R)-cyclohexane-1,2-diol1072-86-2(1R,2R)-trans-1,2-Cyclohexanediol1,2-Cyclohexanediol, (1R,2R)-rel-(1r,2r)-1,2-cyclohexanediol1,2-Cyclohexanediol, (1R,2R)-trans-1,2-cyclohexandiol

데이터베이스 식별자

CAS: 1072-86-2、1460-57-7

물성

구조 계산 물성

XLogP: 0.2
극성 표면적: 40.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 8
형식 전하: 0
복잡도: 62.9

실험 및 물리화학적 성질

PolymersOther Classes -> Alcohols and Polyols, Other

SpringerMaterials PropertiesBoiling point

LogP0.08

Vapor Pressure0.01 [mmHg]

Physical DescriptionWhite or cream crystalline powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 107 · 107-109 °C(lit.)
끓는 점: 177.22 °C · 177.22°C (rough estimate)
밀도: 0.9958 · 0.9958 (rough estimate)
굴절률: 1.427 · 1.4270 (estimate)
인화점: 134 °C · 134 °C
저장 조건: 2 · Sealed in dry,2-8°C
산도 계수 (pKa): 14.49 · 14.49±0.40(Predicted)
BRN: 4780913 · 4780913
InChI: 1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1
InChIKey: PFURGBBHAOXLIO-PHDIDXHHSA-N

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

유해성 정보

Regulatory Information1,2-Cyclohexanediol, (1R,2R)-rel-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]

Hazard Classes and Categories · 2건

Skin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29061990
safety_code: 23-24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

공급사30 곳

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]

Hunan Jibang Biological Technology Co., LTD13776644403 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

화합물 노트

불러오는 중…

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1072-86-2
표준 SMILES: O[C@@H]1CCCC[C@H]1O
InChIKey: PFURGBBHAOXLIO-PHDIDXHHSA-N
분자식: C6H12O2
평균 분자량: 116.16 g/mol
단동위원소 질량: 116.08372962

개요

Trans-cyclohexane-1,2-diol is a cyclohexane-1,2-diol with trans-configuration. It is a metabolite of cyclohexene oxide and other such compounds. It has a role as a human xenobiotic metabolite.