1,3-Dimethylbutylamine - ≥98%(GC) , CAS No.108-09-8

CAS: 108-09-8 Cat. No.: D154510 Molecular Weight: 101.19 Beilstein Registry Number: 4191 EC Number: 203-549-6

GRADE & PURITY ≥98%(GC)

Synonyms

1,3-DIMETHYLBUTYLAMINE [WHO-DD] | cid_7908 | (+/-)-4-METHYL-2-PENTANAMINE | DL-1,3-DIMETHYLBUTYLAMINE | AKOS017258605 | NSC 48080 | NSC48080 | NSC-48080 | UN 2379 | J-002057 | J35.117B | UNII-KXP599H5R6 | 1,3-DMBA | AKOS000134311 | PD043017 | 1,3-Dimethyl

Storage

Room temperature

Shipped In

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Overview

1,3-Dimethylbutylamine has been used to study the application of unfunctionized polymethacrylate resin (TSKgel G3000PWXL) as a stationary phase in liquid chromatography with UV detection.

Specifications

Synonyms

1, 3-DIMETHYLBUTYLAMINE [WHO-DD] | cid_7908 | (+/-)-4-METHYL-2-PENTANAMINE | DL-1, 3-DIMETHYLBUTYLAMINE | AKOS017258605 | NSC 48080 | NSC48080 | NSC-48080 | UN 2379 | J-002057 | J35.117B | UNII-KXP599H5R6 | 1, 3-DMBA | AKOS000134311 | PD043017 | 1, 3-Dimethyl

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504751502
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751502
• Canonical Smiles: CC(C)CC(C)N
• IUPAC Name: 4-methylpentan-2-amine
• InChIKey: UNBMPKNTYKDYCG-UHFFFAOYSA-N
• INCHI: 1S/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3
• Isomeric SMILES: CC(C)CC(C)N
• WGK Germany: 3
• RTECS: EO4460000
• UN Number: 2379
• Packing Group: II
• Molecular Weight: 101.19
• Beilstein: 4191
• Reaxy-Rn: 1718988
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1718988&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Primary amines
          • Level6 Monoalkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Primary amines
• Direct Parent: Monoalkylamines
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organopnictogen compound - Hydrocarbon derivative - Primary aliphatic amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
• External Descriptors: Not available

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)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

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

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: n20/D 1.4085 (lit.)
• Flash Point(°F): 55.4 °F
• Flash Point(°C): 13°C(lit.)
• Melt Point(°C): 108-110 °C
• Molecular Weight: 101.190 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 101.12 Da
• Monoisotopic Mass: 101.12 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 41.400
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1