기본 정보
- 표준 SMILES
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O- InChIKey
JLIDBLDQVAYHNE-YKALOCIXSA-N- 분자식
- C15H20O4
- 평균 분자량
- 264.32 g/mol
- 단동위원소 질량
- 264.13615912
개요
(+)-abscisic acid is the naturally occurring (1'S)-(+) enantiomer of abscisic acid. It is an important sesquiterpenoid plant hormone which acts as a regulator of plant responses to environmental stresses such as drought and cold. It has a role as a plant hormone and a plant metabolite. It is a conjugate acid of a (+)-abscisate. It is an enantiomer of a (-)-abscisic acid.
이름 및 식별자
- 우선 이름
- Abscisic Acid
- IUPAC
- (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
- 현지명
- 압시스 산
- 영어명
- (+)-Abscisic acid
- 분자식
- C15H20O4
- 분자량
- 264.32
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
21293-29-8- PubChem CID
- 5280896
- DTXSID
DTXSID0036766- ChEMBL
CHEMBL288040、CHEMBL379808- ChEBI
CHEBI:2365- UNII
- 72S9A8J5GW
- EC Number
- 244-319-5
- Nikkaji
- J9.144H
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 74.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 494
실험 및 물리화학적 성질
Collision Cross Section
174.4 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
173.8 Ų [M-H]-
물리화학적 성질
- 녹는점
- 188 °C · 188 °C
- 끓는 점
- 327.55 °C · 327.55°C (rough estimate)
- 밀도
- 1.0583 · 1.0583 (rough estimate)
- 굴절률
- 410 ° · 410 ° (C=0.2, EtOH)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름(약간 용해됨), 에탄올(적당), 메탄올(약간 용해됨)
- 물리적 상태
- 황백색 분말
- 산도 계수 (pKa)
- 4.87 · 4.87±0.33(Predicted)
- 색상
- 흰색에서 연한 노란색
- Merck
- 14 · 14,11
- BRN
- 2698956 · 2698956
- 안정성
- 감광성
- InChI
- 1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1
- InChIKey
- JLIDBLDQVAYHNE-WEYXYWBQSA-N
- SMILES
- CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O
- LogP
- 1.896 · 1.896 (est)
- EPA
- 2 · 2,4-Pentadienoic acid, 5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-, (2Z,4E)- (21293-29-8)
화학적 성질
(+)-Abscisic acid (pure substance) is a colorless crystalline solid. It has a melting point of 160–161°C and sublimes at 120°C. The partition coefficients are 1.8 for the electrically neutral form and 0.94 for the ionic form. Its relative density is 1.21. The solubility in water is 3102 mg/L (at pH 4). The specific rotation is [α]²⁰D = +40.997° (c = 10.1 mg/mL in ethanol, at 20°C). The pKa is 4.61. It is soluble in chloroform, acetone, ethyl acetate, and diethyl ether but only sparingly soluble in benzene and water. The UV maximum absorption wavelength (in methanol) is 252 nm.
안전 및 규제
GHS 분류
GHS Classification
Warning
H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
This chemical does not meet GHS hazard criteria for 1.4% (2 of 140) of reports.
Warning
H400 (97.9%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
유해성 정보
Regulatory Information
Commission Regulation (EU) No 188/2011
Abscisic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and Categories
Aquatic Acute 1 (97.9%)
Aquatic Acute 1
안전 데이터
- wgk
- 3
- rtecs
- RZ2475100
- HS 번호
- 29189900
- safety_code
- 22-24/25
- 기존화학 물질
- KE-20917
- F 고인화성물질
- 8
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Drugs that block nerve conduction when applied locally to nerve tissue in appropriate concentrations. They act on any part of the nervous system and on every type of nerve fiber. In contact with a nerve trunk, these anesthetics can cause both sensory and motor paralysis in the innervated area. Their action is completely reversible. (From Gilman AG, et. al., Goodman and Gilman's The Pharmacological Basis of Therapeutics, 8th ed) Nearly all local anesthetics act by reducing the tendency of voltage-dependent sodium channels to activate.
Drugs used to prevent NAUSEA or VOMITING.
Drugs used to induce SLEEP, prevent SLEEPLESSNESS, or treat SLEEP INITIATION AND MAINTENANCE DISORDERS.
Drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine. Included here are the classical antihistaminics that antagonize or prevent the action of histamine mainly in immediate hypersensitivity. They act in the bronchi, capillaries, and some other smooth muscles, and are used to prevent or allay motion sickness, seasonal rhinitis, and allergic dermatitis and to induce somnolence. The effects of blocking central nervous system H1 receptors are not as well understood.
Drugs used to induce drowsiness or sleep or to reduce psychological excitement or anxiety.
Any of the hormones produced naturally in plants and active in controlling growth and other functions. There are three primary classes: auxins, cytokinins, and gibberellins.
응용 분야
용도(+)-Abscisic acid is the natural isomer of the abscission-accelerating plant hormone and a plant growth regulator that exhibits multiple physiological effects, including inducing plant dormancy, inhibiting seed germination and plant growth, and stimulating stomatal closure.
공급사50 곳
추가 설명
정의ChEBI: The naturally occurring (1'S)-(+) enantiomer of abscisic acid. It is an important sesquiterpenoid plant hormone which acts as a regulator of plant responses to environmental stresses such as drought and cold.
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