(S)-(+)-헥사히드로만델산

(2s)-Cyclohexyl(hydroxy)acetic acid

HCID 819912CAS 61475-31-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)[C@@H](O)C1CCCCC1
InChIKey: RRDPWAPIJGSANI-ZETCQYMHSA-N
분자식: C8H14O3
평균 분자량: 158.19 g/mol
단동위원소 질량: 158.09429431

이름 및 식별자

우선 이름: (2s)-Cyclohexyl(hydroxy)acetic acid
IUPAC: (2S)-2-cyclohexyl-2-hydroxyacetic acid
현지명: (S)-(+)-헥사히드로만델산
영어명: (S)-(+)-Hexahydromandelic acid
분자식: C8H14O3
분자량: 158.2

이름 및 동의어

(2s)-cyclohexyl(hydroxy)acetic acid61931-67-7DTXSID30356128RefChem:207047DTXCID0030718761475-31-8(S)-(+)-Hexahydromandelic acid(2S)-2-cyclohexyl-2-hydroxyacetic acid(s)-2-cyclohexyl-2-hydroxyacetic acid(S)-hexahydromandelic acids-(+)-hexahydromandelic acidMFCD00057821

이름 더 보기

(S)-(+)-헥사히드로만델산S(+)-CYCLOHEXYLHYDROXYACETIC ACID(S)-(+)-Hexahydromandelic acid 98%ALPHA-HYDROXYCYCLOHEXANE-ACETIC ACID(S)-a-Hydroxy-cyclohexaneacetic acidCyclohexaneacetic acid, α-hydroxy-, (αS)-(S)-α-Hydroxycyclohexaneacetic acid, (S)-(+)-Cyclohexylhydroxyacetic acid

(S)-(+)-Cyclohexylhydroxyacetic acidSCHEMBL360610(S)(+)-Hexahydromandelic Acid(S)-(+)-Hexahydromandelic acid, 98%(S)-|A-Hydroxycyclohexaneacetic acid(2s)-cyclohexyl(hydroxy)acA833250(S)-a-Hydroxycyclohexaneacetic acid

데이터베이스 식별자

CAS: 61475-31-8、61931-67-7
PubChem CID: 819912
DTXSID: DTXSID30356128
EC Number: 190-694-2
Nikkaji: J58.785K

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 138

물리화학적 성질

녹는점: 127 · 127-130 °C (lit.)
끓는 점: 319.317 · 319.317±15.00 °C(Press: 760.00 Torr)(predicted)
밀도: 1.179 · 1.179±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 3.864 · 3.864±0.11(predicted)
BRN: 4663647 · 4663647
InChI: 1S/C8H14O3/c9-7(8(10)11)6-4-2-1-3-5-6/h6-7,9H,1-5H2,(H,10,11)/t7-/m0/s1
InChIKey: RRDPWAPIJGSANI-ZETCQYMHSA-N
SMILES: O[C@@H](C1CCCCC1)C(O)=O