Octanal - ≥99% , CAS No.124-13-0

CAS: 124-13-0 Cat. No.: O106930 분자식: C₈H₁₆O 분자량: 128.21 Beilstein Registry Number: 1744086 EC 번호: 204-683-8

GRADE & PURITY ≥99%

Synonyms

EC 204-683-8 | octan-8-one | J-660019 | OCTANAL [FCC] | 1-Caprylaldehyde | Octanaldehyde | Caprylic aldehyde | FT-0631629 | InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H | NSC8969 | n-Caprylaldehyde | Caprylaldehyd | Kaprylaldehyd | NCGC00247997-01 | Tox

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

개요

Octanal is an aromatic aldehyde often found in citrus oils. It is used commercially as a component in perfumes and in flavor production for the food industry.

Specifications

동의어

EC 204-683-8 | octan-8-one | J-660019 | OCTANAL [FCC] | 1-Caprylaldehyde | Octanaldehyde | Caprylic aldehyde | FT-0631629 | InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H | NSC8969 | n-Caprylaldehyde | Caprylaldehyd | Kaprylaldehyd | NCGC00247997-01 | Tox

사양 및 순도

≥99%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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작업 유형

INHIBITOR

순수함

≥99%

이름과 식별자

Pubchem Sid

508807467

정식 스마일

CCCCCCCC=O

IUPAC Name

octanal

InChIKey

NUJGJRNETVAIRJ-UHFFFAOYSA-N

INCHI

1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

이성체 SMILES

CCCCCCCC=O

WGK 독일

2

RTECS

RG7780000

UN 번호

1191

포장 그룹

III

분자량

128.21

Beilstein

1744086

Reaxy-Rn

1744086

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744086&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Medium-chain aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Medium-chain aldehydes
• Alternative Parents: Alpha-hydrogen aldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain aldehyde - Alpha-hydrogen aldehyde - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
• 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)

PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)

Discover Target: PNMT

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Slightly soluble in water.
• 감도: Air sensitive.
• 굴절률: 1.417-1.42
• 발화점(°F): 125.6 °F
• 발화점(°C): 51 °C
• 끓는점(°C): 171°C
• 녹는점(°C): 12-15°C
• 분자량: 128.210 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 128.12 Da
• Monoisotopic Mass: 128.12 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 59.600
• 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