기본 정보
- CAS
16203-25-1- 표준 SMILES
C=C1[C@H]2CC[C@H](C(=O)O)[C@@]23CC[C@H](C3)C1(C)C- InChIKey
IJGMVUXEZUEDJR-RTWAVKEYSA-N- 분자식
- C15H22O2
- 평균 분자량
- 234.33 g/mol
- 단동위원소 질량
- 234.16197994
개요
Zizanoic acid is a sesquiterpenoid.
이름 및 식별자
- 우선 이름
- Zizanoic acid
- IUPAC
- (1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid
- 영어명
- [3S-(3alpha,3aalpha,6alpha,8aalpha)]-octahydro-7,7-dimethyl-8-methylene-1H-3a,6-methanoazulene-3-carboxylic acid
- 분자식
- C15H22O2
- 분자량
- 234.33
이름 및 동의어
Zizanoic acidKhusenic acid16203-25-1(1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acidJ14.140B6W12127I74(3S-(3alpha,3aalpha,6alpha,8aalpha))-Octahydro-7,7-dimethyl-8-methylene-1H-3a,6-methanoazulene-3-carboxylic acid(1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo(6.2.1.01,5)undecane-2-carboxylic acidRefChem:52066240-332-5[3S-(3alpha,3aalpha,6alpha,8aalpha)]-octahydro-7,7-dimethyl-8-methylene-1H-3a,6-methanoazulene-3-car1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, (3S,3aR,6R,8aS)-
이름 더 보기
Zizaensure[3S-(3?,3a?,6?,8a?)]-octahydro-7,7-dimethyl-8-methylene-1H-3a,6-methanoazulene-3-carboxylic acid(3S)-2,3,4,5,6,7,8,8aα-Octahydro-7,7-dimethyl-8-methylene-1H-3aα,6α-methanoazulene-3α-carboxylic acid[3S-(3alpha,3aalpha,6alpha,8aalpha)]-octahydro-7,7-dimethyl-8-methylene-1H-3a,6-methanoazulene-3-carboxylic acid
(+)-Zizanoic acidZizaens?ure; ZizanoicacidUNII-6W12127I741H-3a.alpha.,6-Methanoazulene-3-carboxylic acid, 2,3.beta.,4,5,6.beta.,7,8,8a.alpha.-octahydro-7,7-dimethyl-8-methylene-EINECS 240-332-5MEGxp0_001824orb1991158SCHEMBL16982358
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 396
물리화학적 성질
- 끓는 점
- 202 · 202-205 °C(Press: 13 Torr)
- 밀도
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.76 · 4.76±0.40(Predicted)
화학 및 산업
공급사3 곳
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
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