Dibutyl squarate
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기본 정보
- CAS
2892-62-8- 표준 SMILES
CCCCOc1c(OCCCC)c(=O)c1=O- InChIKey
XBRWELTXMQSEIN-UHFFFAOYSA-N- 분자식
- C12H18O4
- 평균 분자량
- 226.27 g/mol
- 단동위원소 질량
- 226.12050906
개요
Squaric acid dibutyl ester is a cyclic ketone and diether that is a dibutyl ether derivative of squaric acid. It has a role as an immunological adjuvant and an allergen. It is a cyclic ketone and a diether. It is functionally related to a squaric acid.
이름 및 식별자
- 우선 이름
- Dibutyl squarate
- IUPAC
- 3,4-dibutoxycyclobut-3-ene-1,2-dione
- 영어명
- Dibutyl squarate
- 분자식
- C12H18O4
- 분자량
- 226.27
이름 및 동의어
2892-62-8Dibutyl squarate3,4-dibutoxycyclobut-3-ene-1,2-dione3,4-Dibutoxy-3-cyclobutene-1,2-dioneSquaric acid dibutyl esterSADBESquaric acid dibutylester4RTO57VG65SQX770NSC-113489CHEBI:53612SQX-770
이름 더 보기
di-n-butyl squarateTIMTEC-BB SBB007902SQUARIC ACID DI-N-BUTYL ESTERSquaric acid dibutyl ester,97%Di-n-butyl squarate~Squaric ac
DTXSID30183113RefChem:185167DTXCID40105604628-906-73-Cyclobutene-1,2-dione, 3,4-dibutoxy-3,4-di-n-Butoxy-3-cyclobutene-1,2-dioneMFCD000371501,2-dibutyl squarate
데이터베이스 식별자
- CAS
2892-62-8- PubChem CID
- 65108
- DTXSID
DTXSID30183113- ChEMBL
CHEMBL2435707- ChEBI
CHEBI:53612- UNII
- 4RTO57VG65
- EC Number
- 628-906-7
- Nikkaji
- J382.983I
물성
구조 계산 물성보충 중
- XLogP
- 2.4
- 극성 표면적
- 52.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 274
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 끓는 점
- 139 °C0.5 · 139 °C0.5 mm Hg(lit.)
- 밀도
- 1.047 g/mL · 1.047 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.494(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- 액체
- 색상
- 무색~황색으로 투명함
- 수용성
- 불용성
- BRN
- 1968189 · 1968189
- InChI
- InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3
- InChIKey
- XBRWELTXMQSEIN-UHFFFAOYSA-N
- SMILES
- C1(=O)C(OCCCC)=C(OCCCC)C1=O
- NIST
- Dibutyl squarate(2892-62-8)
화학적 성질
clear colorless to yellow liquid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- rtecs
- GU1772066
- HS 번호
- 29145090
- risk_code
- 36/37/38-42/43
- hazard_code
- Xn
- safety_code
- 26-27-36/37/39-45
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Substances that augment, stimulate, activate, potentiate, or modulate the immune response at either the cellular or humoral level. The classical agents (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contain bacterial antigens. Some are endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Their mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy of many biological response modifiers is related to their antigen-specific immunoadjuvanticity.
응용 분야
용도Squaric acid and its derivatives (Dibutyl squarate) are used in synthesis of pharmaceutical intermediates, squarylium dyes, and photoconducting squaraines.
일반 설명3,4-Dibutoxy-3-cyclobutene-1,2-dione is the dialkyl ester of squaric acid.
상·하류 제품 정보
상류 원료
추가 설명
정의ChEBI: A cyclic ketone and diether that is a dibutyl ether derivative of squaric acid.
관련 반응
18건
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