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트리메틸롤프로판트리벤조에이트 분자 구조
트리메틸롤프로판트리벤조에이트 분자 구조

트리메틸롤프로판트리벤조에이트

IUPAC이름:2,2-bis(benzoyloxymethyl)butyl benzoate
CAS 레지스트리 번호: 54547-34-1
분자량:446.5
1. 이름 및 식별자
1.1 제품명
트리메틸롤프로판트리벤조에이트
1.2 동의어

1,3-Propanediol, 2-[(benzoyloxy)methyl]-2-ethyl-, 1,3-dibenzoate 1,3-Propanediol, 2-[(benzoyloxy)methyl]-2-ethyl-, dibenzoate 2-((benzoyloxy)methyl)-2-ethylpropane-1,3-diyl dibenzoate 2-[(Benzoyloxy)methyl]-2-ethyl-1,3-propanediol] dibenzoate Trimethylolpropane Tribenzoate fandachem

모두 보기
1.3 CAS 레지스트리 번호
54547-34-1
1.4 CID
21909998
1.5 EINECS 번호
927-700-7
1.6 분자식
C27H26O6 (isomer)
1.7 Inchi
InChI=1S/C27H26O6/c1-2-27(18-31-24(28)21-12-6-3-7-13-21,19-32-25(29)22-14-8-4-9-15-22)20-33-26(30)23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3
1.8 InchiKey
OWVAEQAOZDETGQ-UHFFFAOYSA-N
1.9 교회법에 의거 한 SMILES
CCC(COC(=O)C1=CC=CC=C1)(COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3
1.10 이성질체 SMILES
CCC(COC(=O)C1=CC=CC=C1)(COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3
2. 속성
2.1 밀도
1.192
2.2 비등점
580.7°C at 760 mmHg
2.3 굴절 인덱스
1.575
2.4 번쩍이는 점
248.3°C
2.5 PSA
78.90000
2.6 logP
4.95380
3. MSDS 정보

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. 화학 데이터 계산
  • 분자량: 446.5g/mol
  • 분자식: C27H26O6
  • Compound Is Canonicalized: True
  • XLogP3-AA: 5.9
  • Exact Mass: 446.17293854
  • Monoisotopic Mass: 446.17293854
  • Complexity: 543
  • Rotatable Bond Count: 13
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 78.9
  • Heavy Atom Count: 33
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAAAAAADgCgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAlwAEIqYeIyCCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
5. 권장 공급업체
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6. 실제 제품 정보