Butyraldehyde - Distillation grade, ≥99.5% , CAS No.123-72-8

CAS: 123-72-8 Cat. No.: B100302 분자식: C₄H₈O 분자량: 72.11 Beilstein Registry Number: 506061 EC 번호: 204-646-6

등급 & 순도 Distillation grade, ≥99.5%

Synonyms

butyraldehyde | butyr-aldehyde | Butalyde | Butyrylaldehyde | BUTYRALDEHYDE (USP-RS) | Pesticide Code: 202500 | Butyric aldehyde | 1-butanal | BUTYRALDEHYDE [HSDB] | 1-butanone | butanal | Butal | Butyraldehyde [UN1129] [Flammable liquid] | Butyraldehyde

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

사양

동의어

butyraldehyde | butyr-aldehyde | Butalyde | Butyrylaldehyde | BUTYRALDEHYDE (USP-RS) | Pesticide Code: 202500 | Butyric aldehyde | 1-butanal | BUTYRALDEHYDE [HSDB] | 1-butanone | butanal | Butal | Butyraldehyde [UN1129] [Flammable liquid] | Butyraldehyde

사양 및 순도

Distillation grade, ≥99.5%

보관 조건

Store at 2-8°C

배송

Wet ice,FedEx DG Service

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등급

Distillation grade

순수함

≥99.5%

이름과 식별자

Pubchem Sid

508813788

정식 스마일

CCCC=O

IUPAC Name

butanal

InChIKey

ZTQSAGDEMFDKMZ-UHFFFAOYSA-N

INCHI

1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3

이성체 SMILES

CCCC=O

WGK 독일

1

RTECS

ES2275000

UN 번호

1129

포장 그룹

II

분자량

72.11

Beilstein

506061

Reaxy-Rn

506061

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506061&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Alpha-hydrogen aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Alpha-hydrogen aldehydes
• Alternative Parents: Short-chain aldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-hydrogen aldehyde - Organic oxide - Hydrocarbon derivative - Short-chain aldehyde - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
• External Descriptors: an n-alkanal

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

관련 대상(인간)

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

관련 대상(비인간)

Myzus persicae (1112 Activities)

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Tetranychus urticae (2600 Activities)

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Lactuca sativa (1092 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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Brevicoryne brassicae (33 Activities)

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Frankliniella occidentalis (90 Activities)

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Pseudococcus affinis (11 Activities)

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Pseudococcus viburni (11 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 발화점(°F): 23 °F
• 발화점(°C): -5 °C
• 끓는점(°C): 75°C
• 녹는점(°C): -96 °C
• 분자량: 72.110 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 72.0575 Da
• Monoisotopic Mass: 72.0575 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 24.800
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1