3-옥소-2-펜틸사이클로펜탄아세트산

Cyclopentaneacetic acid, 3-oxo-2-pentyl-

HCID 107126

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 3572-64-3
표준 SMILES: CCCCCC1C(=O)CCC1CC(=O)O
InChIKey: PQEYTAGBXNEUQL-UHFFFAOYSA-N
분자식: C12H20O3
평균 분자량: 212.28 g/mol
단동위원소 질량: 212.1412445

개요

9,10-Dihydrojasmonic acid is a member of Jasmonate derivatives. It is functionally related to a jasmonic acid.

이름 및 식별자

우선 이름: Cyclopentaneacetic acid, 3-oxo-2-pentyl-
IUPAC: 2-(3-oxo-2-pentylcyclopentyl)acetic acid
현지명: 3-옥소-2-펜틸사이클로펜탄아세트산
영어명: 3-oxo-2-pentylcyclopentaneacetic acid
분자식: C12H20O3
분자량: 212.29

이름 및 동의어

3572-64-33-Oxo-2-pentylcyclopentaneacetic acidCyclopentaneacetic acid, 3-oxo-2-pentyl-EINECS 222-687-8DTXSID30883989RefChem:580971DTXCID301023464222-687-8Dihydrojasmonic acid2-(3-oxo-2-pentylcyclopentyl)acetic acidMFCD18781916(+/-)-Dihydrojasmonic Acid

이름 더 보기

3-옥소-2-펜틸사이클로펜탄아세트산(±)-Dihydrojasmonic AcidDihydrojasmonicAcid>(+/-)-Dihydrojasmonic acid(±)-9,10-Dihydrojasmonic Acid(±)-Dihydrojasmonic acid(±)-9,10-DIHYDROJASMONIC ACID (DJA)2-Pentyl-3-oxocyclopentylacetic acid

(+/-)-9,10-Dihydrojasmonic Acid(3-oxo-2-pentylcyclopentyl)acetic acid9,10-Dihydrojasmonic acid2-Amyl-3-oxocyclopentaneacetic Acid2-Amyl-3-(carboxymethyl)cyclopentanoneSpecPlus_000429Spectrum2_001650Spectrum3_001615

데이터베이스 식별자

CAS: 3572-64-3、98674-52-3
PubChem CID: 107126
DTXSID: DTXSID30883989
ChEMBL: CHEMBL3039153
ChEBI: CHEBI:177664
EC Number: 222-687-8
Nikkaji: J216.211C

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 6
무거운 원자 수: 15
형식 전하: 0
복잡도: 235

실험 및 물리화학적 성질

Collision Cross Section147 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

끓는 점: 361.9 · 361.9±15.0 °C(Predicted)
밀도: 1.038 · 1.038±0.06 g/cm3(Predicted)
굴절률: 1.47 · 1.4700-1.4750
저장 조건: -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 기름
산도 계수 (pKa): 4.52 · 4.52±0.10(Predicted)
색상: 무색
InChI: 1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)
InChIKey: PQEYTAGBXNEUQL-UHFFFAOYSA-N
SMILES: O=C1C(CCCCC)C(CC1)CC(O)=O
EPA: 3 · Cyclopentaneacetic acid, 3-oxo-2-pentyl- (3572-64-3)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Cyclopentaneacetic acid, 3-oxo-2-pentyl-

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: WGK 3
tsca: TSCA listed
HS 번호: 2915.90.5050
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

General Manufacturing InformationCyclopentaneacetic acid, 3-oxo-2-pentyl-: ACTIVE

응용 분야

용도(±)-9,10-Dihydrojasmonic Acid can be used as analyte in biological and analytical study for UHPLC-MS/MS based target profiling of stress-induced phytohormones including jasmonic acid and its precursors and amino acid conjugates.