1-Pentanol - ACS , CAS No.71-41-0

CAS: 71-41-0 Cat. No.: P108129 分子式: C₅H₁₂O 分子量: 88.15 Beilstein Registry Number: 1730975 EC番号: 200-752-1

GRADE & PURITY ACS

Synonyms

MLS002415674 | n-Pentan-1-ol | Pentanols | Primary-N-amyl alcohol | F0001-1831 | n-butyl carbinol | Pentalcohol | EINECS 200-752-1 | Pentanol | 1-Pentanol

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

同義語

MLS002415674 | n-Pentan-1-ol | Pentanols | Primary-N-amyl alcohol | F0001-1831 | n-butyl carbinol | Pentalcohol | EINECS 200-752-1 | Pentanol | 1-Pentanol

仕様と純度

ACS

保管条件

Room temperature

入荷

FedEx DG Service

等級

ACS

名前と識別子

パブケム・シド

504751049

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504751049

カノニカル・スマイル

CCCCCO

IUPAC Name

pentan-1-ol

InChIKey

AMQJEAYHLZJPGS-UHFFFAOYSA-N

INCHI

1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3

異性体SMILES

CCCCCO

WGKドイツ

1

RTECS

SB9800000

UN番号

1105

包装グループ

II

分子量

88.15

Beilstein

1730975

Reaxy-Rn

1730975

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1730975&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Primary alcohols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
• External Descriptors: a small molecule

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

関連ターゲット（人間）

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

関連ターゲット（非人間）

Plasmodium falciparum (966862 Activities)

Explore this target

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

Lithobates pipiens (29 Activities)

Explore this target

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

Colletotrichum gloeosporioides (560 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 感度: Moisture sensitive.
• 屈折率: 1.4103
• 引火点（°C）: 38℃
• 沸点（°C）: 137.5°C
• 融点（°C）: -79
• 分子量: 88.150 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 88.0888 Da
• Monoisotopic Mass: 88.0888 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 19.900
• 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