1-히드록시-시클로부탄카르복실산

1-Hydroxycyclobutanecarboxylic acid

HCID 10953470

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 41248-13-9
표준 SMILES: O=C(O)C1(O)CCC1
InChIKey: XCBNHDSVRQZWLH-UHFFFAOYSA-N
분자식: C5H8O3
평균 분자량: 116.11 g/mol
단동위원소 질량: 116.04734411

이름 및 식별자

우선 이름: 1-Hydroxycyclobutanecarboxylic acid
IUPAC: 1-hydroxycyclobutane-1-carboxylic acid
현지명: 1-히드록시-시클로부탄카르복실산
영어명: 1-hydroxycyclobutane-1-carboxylic acid
분자식: C5H8O3
분자량: 116.12

이름 및 동의어

1-Hydroxycyclobutanecarboxylic acid41248-13-9DTXSID60449476RefChem:433170DTXCID90400297812-007-31-hydroxycyclobutane-1-carboxylic AcidMFCD088618561-Hydroxy-cyclobutanecarboxylic acidCyclobutanecarboxylic acid, 1-hydroxy-SCHEMBL3217331-hydroxycyclobutancarboxylic acid

이름 더 보기

1-히드록시-시클로부탄카르복실산1-hydroxycyclobutyl carboxylic acid1-hydroxycyclobutane-1-carboxylicacid

1-HydroxycyclobutanecarboxylicASCHEMBL48673931-HydroxycyclobutanecarboxylicAcidXCBNHDSVRQZWLH-UHFFFAOYSA-N1-hydroxy-cyclobutane-carboxylic acidSBB053472AKOS009104197PB48860

데이터베이스 식별자

CAS: 41248-13-9
PubChem CID: 10953470
DTXSID: DTXSID60449476
EC Number: 812-007-3

물성

구조 계산 물성

XLogP: -0.2
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 8
형식 전하: 0
복잡도: 115

물리화학적 성질

녹는점: 68 °C · 68 °C(Solv: benzene (71-43-2); ligroine (8032-32-4))
끓는 점: 120 °C · 120 °C
밀도: 1.476 · 1.476±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 4.05 · 4.05±0.20(Predicted)
InChI: InChI=1S/C5H8O3/c6-4(7)5(8)2-1-3-5/h8H,1-3H2,(H,6,7)
InChIKey: XCBNHDSVRQZWLH-UHFFFAOYSA-N
SMILES: C1(O)(C(O)=O)CCC1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, 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.