2,2-Dimethyl-3-pentanol - ≥97% , CAS No.3970-62-5

CAS: 3970-62-5 Cat. No.: D469164 Molecular Weight: 116.20 EC Number: 223-592-4

GRADE & PURITY ≥97%

Synonyms

HMS3039N13 | HMSVXZJWPVIVIV-UHFFFAOYSA- | NSC42943 | NSC-42943 | 3-Pentanol, 2,2-dimethyl- | AS-81267 | 2,2-DIMETHYL-3-PENTANOL | NCGC00090937-01 | CAS-3970-62-5 | J130.727D | LR5O1LPM79 | DTXCID8012813 | Tox21_201174 | MLS001055313 | NSC 42943 | Q2728314

Storage

Room temperature

Specifications

Synonyms

HMS3039N13 | HMSVXZJWPVIVIV-UHFFFAOYSA- | NSC42943 | NSC-42943 | 3-Pentanol, 2, 2-dimethyl- | AS-81267 | 2, 2-DIMETHYL-3-PENTANOL | NCGC00090937-01 | CAS-3970-62-5 | J130.727D | LR5O1LPM79 | DTXCID8012813 | Tox21_201174 | MLS001055313 | NSC 42943 | Q2728314

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCC(C(C)(C)C)O
• IUPAC Name: 2,2-dimethylpentan-3-ol
• InChIKey: HMSVXZJWPVIVIV-UHFFFAOYSA-N
• INCHI: 1S/C7H16O/c1-5-6(8)7(2,3)4/h6,8H,5H2,1-4H3
• Isomeric SMILES: CCC(C(C)(C)C)O
• WGK Germany: 3
• Molecular Weight: 116.20
• Reaxy-Rn: 1719031
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1719031&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: Secondary alcohols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
• 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)

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 100.4 °F
• Flash Point(°C): 38 °C
• Molecular Weight: 116.200 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 116.12 Da
• Monoisotopic Mass: 116.12 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 61.300
• 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