ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate

HCID 76918CAS 3385-34-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)c1c(C)cc(=O)oc1C
InChIKey: FBPWNVQUVXSXKS-UHFFFAOYSA-N
분자식: C10H12O4
평균 분자량: 196.2 g/mol
단동위원소 질량: 196.07355886

개요

structure given in first source

이름 및 식별자

우선 이름: ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
IUPAC: ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate
영어명: 5-Carbethoxy-4,6-dimethyl-2-pyrone
분자식: C10H12O4
분자량: 196.2

이름 및 동의어

3385-34-0Ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylateEthyl isodehydracetateEthylisodehydroacetate2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, ethyl esterZ83SZN6YKCAI3-05575NSC-18911DTXSID80187489RefChem:138964DTXCID40109980222-195-3

이름 더 보기

AKOS NCG-0023TIMTEC-BB SBB008071Ethyl isodehydracetate 99%Ethyl isodehydracetate,97%Ethylisodehydroacetate,98%Ethyl isodehydroacetate,95%Isodehydrocetic acid ethyl ester

Ethyl isodehydroacetateethyl 2,4-dimethyl-6-oxopyran-3-carboxylateMFCD00006643Ethyl 4,6-dimethyl-5-coumalate2,4-Dimethyl-6-oxo-6H-pyran-3-carboxylic acid ethyl esterEthyl 4,6-dimethyl-2-pyrone-5-carboxylateethyl 4,6-dimethyl-2-oxopyran-5-carboxylateEINECS 222-195-3

데이터베이스 식별자

CAS: 3385-34-0
PubChem CID: 76918
DTXSID: DTXSID80187489
ChEMBL: CHEMBL1579791
UNII: Z83SZN6YKC
EC Number: 222-195-3
Nikkaji: J24.829K

물성

구조 계산 물성

XLogP: 1
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 336

물리화학적 성질

녹는점: 17 · 17-18 °C(lit.)
끓는 점: 290 · 290-295 °C(lit.)
밀도: 1.167 g/mL · 1.167 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.515(lit.)
인화점: 230 °F · >230 °F
저장 조건: Refrigerator
용해도: 클로로포름, 메탄올에 용해됨
물리적 상태: 기름
색상: 무색~담황색 투명
수용성: 불용성
BRN: 145951 · 145951
InChI: 1S/C10H12O4/c1-4-13-10(12)9-6(2)5-8(11)14-7(9)3/h5H,4H2,1-3H3
InChIKey: FBPWNVQUVXSXKS-UHFFFAOYSA-N
SMILES: CCOC(=O)C1=C(C)OC(=O)C=C1C
NIST: 2 H-Pyran-5-carboxylic · 2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, ethyl ester(3385-34-0)

화학적 성질

clear colorless to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29322090
safety_code: 24/25
스토리지 클래스: 12 - Non Combustible Liquids

화학 및 산업

응용 분야 · 1건

용도Ethyl isodehydroacetate is used in the synthesis of bidentate ligands. Also used in the preparation of insect growth regulators with juvenile hormone activity. It is an important raw material and intermediate used in organic synthesis, pharmaceuticals and agrochemicals.