(3S)-3-(4-하이드록시페닐)-4-헥신산

(3S)-3-(4-Hydroxyphenyl)-4-hexynoic acid

HCID 59855121

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 865233-35-8
표준 SMILES: CC#C[C@@H](CC(=O)O)c1ccc(O)cc1
InChIKey: QFYGPUAIMQUIOO-JTQLQIEISA-N
분자식: C12H12O3
평균 분자량: 204.22 g/mol
단동위원소 질량: 204.07864424

이름 및 식별자

우선 이름: (3S)-3-(4-Hydroxyphenyl)-4-hexynoic acid
IUPAC: (3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid
현지명: (3S)-3-(4-하이드록시페닐)-4-헥신산
영어명: (3S)-3-(4-Hydroxyphenyl)-4-hexynoic acid
분자식: C12H12O3
분자량: 204.22

이름 및 동의어

865233-35-8(3S)-3-(4-Hydroxyphenyl)-4-hexynoic acid(S)-3-(4-hydroxyphenyl)hex-4-ynoic acid(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acidMFCD23106483Benzenepropanoic acid, 4-hydroxy-b-1-propynyl-, (bS)-orb3031694SCHEMBL1587010QFYGPUAIMQUIOO-JTQLQIEISA-NDTXSID801224677FL0146AKOS025290713

이름 더 보기

(3S)-3-(4-하이드록시페닐)-4-헥신산EOS-61960(3S)-3-(4-hydroxyphenyl)hex-4-yic acid(S)-3-(4-hydroxyphenyl)hexyl-4-norethynoic acid(βS)-4-Hydroxy-β-1-propyn-1-ylbenzenepropanoic acidBenzenepropanoic acid, 4-hydroxy-β-1-propyn-1-yl-, (βS)-(betaS)-4-Hydroxy-beta-1-propyn-1-ylbenzenepropanoic acid

PB37205(S)-3-(4-hydroxyphenyl)hex-4-ynoicacidAS-33885SY025701(S)-3-(4-Hydroxyphenyl)-4-hexynoic AcidDB-179218(S)-3-(4-hydroxyphenyl)-hex-4-inoic acidCS-0053274

데이터베이스 식별자

CAS: 865233-35-8
PubChem CID: 59855121
DTXSID: DTXSID801224677

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 276

물리화학적 성질

녹는점: 127 °C · 127 °C
끓는 점: 398.2 · 398.2±37.0 °C(Predicted)
밀도: 1.234 · 1.234±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 4.23 · 4.23±0.10(Predicted)
InChI: InChI=1/C12H12O3/c1-2-3-10(8-12(14)15)9-4-6-11(13)7-5-9/h4-7,10,13H,8H2,1H3,(H,14,15)/t10-/s3
InChIKey: QFYGPUAIMQUIOO-JQHDBZEONA-N
SMILES: C(O)(=O)C[C@@H](C1=CC=C(O)C=C1)C#CC |&1:4,r|