이르가코르1405
Benzenebutanoic acid, 4-methyl-gamma-oxo-, compd. with 4-ethylmorpholine (2:1)
기본 정보
- CAS
171054-89-0- 표준 SMILES
CCN1CCOCC1.Cc1ccc(C(=O)CCC(=O)O)cc1.Cc1ccc(C(=O)CCC(=O)O)cc1- InChIKey
LTDBNNIHGJYJQO-UHFFFAOYSA-N- 분자식
- C28H37NO7
- 평균 분자량
- 499.6 g/mol
- 단동위원소 질량
- 499.25700252
이름 및 식별자
- 우선 이름
- Benzenebutanoic acid, 4-methyl-gamma-oxo-, compd. with 4-ethylmorpholine (2:1)
- IUPAC
- 4-ethylmorpholine;bis(4-(4-methylphenyl)-4-oxobutanoic acid)
- 현지명
- 이르가코르1405
- 영어명
- IRGACOR 1405
- 분자식
- C28H37NO7
- 분자량
- 499.6
이름 및 동의어
171054-89-0DTXSID50889064RefChem:562991DTXCID301028333EC 419-240-64-Ethylmorpholine bis(4-oxo-4-(p-tolyl)butanoate)IRGACOR 1405BIS(4-(4-METHYLPHENYL)-4-OXOBUTANOIC ACID); 4-ETHYLMORPHOLINE4-ethylmorpholine;4-(4-methylphenyl)-4-oxobutanoic acidC28H37NO7MFCD02094712BS-49655
이름 더 보기
이르가코르14054-Ethylmorpholine 4-oxo-4-(P-tolyl)butanoate4-Ethylmorpholine bis(4-methyl-gamma-oxobenzenebutanoate)4-oxo-4-(p-tolyl)butyric acid adduct with 4-ethylmorpholine4-(4-Methylphenyl)-4-oxobutanoic acid - 4-ethylmorpholine (2:1)4-Oxo-4-para-tolylbutyric acid 2:1 adduct with 4-ethylmorpholineN-ETHYLMORPHOLINE CMPD WITH 3-(4-METHYLBENZOYL)PROPANOIC ACID (1:2)4- methyl - γ-carbonyl - phenylbutyric acid -1/2 ethyl morpholine saltBenzenebutanoic acid,4-methyl-γ-oxo compound with 4- ethylmorpholine(2:1)
DB-128937F713374-ethylmorpholine;4-oxo-4-(p-tolyl)butanoic acid4-(4-Methylphenyl)-4-oxobutanoic acid--4-ethylmorpholine (2/1)
데이터베이스 식별자
- CAS
171054-89-0- PubChem CID
- 72942793
- DTXSID
DTXSID50889064- EC Number
- 419-240-6、605-600-1
물성
구조 계산 물성
- 극성 표면적
- 121 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 274
물리화학적 성질
- 밀도
- 1.24 · 1.24[at 20℃]
- 증기압
- 0 Pa · 0Pa at 25℃
- 산도 계수 (pKa)
- 4.22 · 4.22[at 20 ℃]
- 수용성
- 59.7 g/L · 59.7g/L at 20℃
- InChI
- InChI=1S/2C11H12O3.C6H13NO/c2*1-8-2-4-9(5-3-8)10(12)6-7-11(13)14;1-2-7-3-5-8-6-4-7/h2*2-5H,6-7H2,1H3,(H,13,14);2-6H2,1H3
- InChIKey
- LTDBNNIHGJYJQO-UHFFFAOYSA-N
- SMILES
- C1(=CC=C(C)C=C1)C(=O)CCC(=O)O.C1(C(=O)CCC(=O)O)C=CC(C)=CC=1.N1(CC)CCOCC1
- LogP
- 0.154 at · 0.154 at 22℃
- EPA
- 4 · Benzenebutanoic acid, 4-methyl-.gamma.-oxo-, compd. with 4-ethylmorpholine (2:1) (171054-89-0)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)
Danger
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)
유해성 정보
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: 4-oxo-4-(p-tolyl)butyric acid adduct with 4-ethylmorpholine (EC: 419-240-6)
Benzenebutanoic acid, 4-methyl-.gamma.-oxo-, compd. with 4-ethylmorpholine (2:1): 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
Eye Dam. 1 (100%)
Eye Dam. 1 (100%)
Eye damage - category 1
Eye Dam. 1
안전 데이터
- tsca
- TSCA listed
- 기존화학 물질
- 99-3-1267
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzenebutanoic acid, 4-methyl-.gamma.-oxo-, compd. with 4-ethylmorpholine (2:1): ACTIVE
관련 반응
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