1-Pentanol - ≥99%(GC) , CAS No.71-41-0

CAS: 71-41-0 Cat. No.: P108127 Formula: C₅H₁₂O Molecular Weight: 88.15 Beilstein Registry Number: 1730975 EC Number: 200-752-1

GRADE & PURITY ≥99%(GC)

Synonyms

MLS002415674 | n-Pentan-1-ol | Pentanols | Primary-N-amyl alcohol | 4-01-00-01640 (Beilstein Handbook Reference) | F0001-1831 | n-butyl carbinol | Pentalcohol | 1-Pentanol, analytical standard | EINECS 200-752-1 | Pentanol | 1-Pentanol, United States Phar

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

Amyl alcohol has been identified as one of the main volatile components in Macedonian wines and barley cultivars. It is used as a flavor ingredient in chewing gum, candies and baked goods

Specifications

Synonyms

MLS002415674 | n-Pentan-1-ol | Pentanols | Primary-N-amyl alcohol | 4-01-00-01640 (Beilstein Handbook Reference) | F0001-1831 | n-butyl carbinol | Pentalcohol | 1-Pentanol, analytical standard | EINECS 200-752-1 | Pentanol | 1-Pentanol, United States Phar

Specifications & Purity

≥99%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

Purity

≥99%(GC)

Names and Identifiers

Pubchem Sid

508813834

Canonical Smiles

CCCCCO

IUPAC Name

pentan-1-ol

InChIKey

AMQJEAYHLZJPGS-UHFFFAOYSA-N

INCHI

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

Isomeric SMILES

CCCCCO

WGK Germany

1

RTECS

SB9800000

UN Number

1105

Packing Group

II

Molecular Weight

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
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Miscible with water, alcohol, ether, acetone and most organic solvents.
• Sensitivity: Moisture sensitive.
• Refractive Index: 1.4103
• Flash Point(°C): 38℃
• Boil Point(°C): 137.5°C
• Melt Point(°C): -79
• Molecular Weight: 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