3-Hydroxy-3-methylbutyronitrile - ≥97% , CAS No.13635-04-6

CAS: 13635-04-6 Cat. No.: H167089 Formula: C₅H₉NO Peso molecolare: 99.13 Beilstein Registry Number: 1738210 Numero EC: 629-525-9

GRADE & PURITY ≥97%

Synonyms

SB83805 | A934812 | MFCD00043123 | Z1182322175 | AKOS009157301 | CWPMDJFBWQJRGT-UHFFFAOYSA-N | beta-Hydroxyisovaleronitrile | DTXSID90929337 | 1-Cyano-2-methyl-2-propyl alcohol | 3-Hydroxy-3-methylbutyronitrile | cyanotert butanol | D88032 | 3-Hydroxy-3-m

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinonimi

SB83805 | A934812 | MFCD00043123 | Z1182322175 | AKOS009157301 | CWPMDJFBWQJRGT-UHFFFAOYSA-N | beta-Hydroxyisovaleronitrile | DTXSID90929337 | 1-Cyano-2-methyl-2-propyl alcohol | 3-Hydroxy-3-methylbutyronitrile | cyanotert butanol | D88032 | 3-Hydroxy-3-m

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥97%

Nomi e identificatori

Pubchem Sid

504763064

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763064

Sorrisi canonici

CC(C)(CC#N)O

IUPAC Name

3-hydroxy-3-methylbutanenitrile

InChIKey

CWPMDJFBWQJRGT-UHFFFAOYSA-N

INCHI

1S/C5H9NO/c1-5(2,7)3-4-6/h7H,3H2,1-2H3

Isomeri SMILES

CC(C)(CC#N)O

WGK Germania

3

Peso molecolare

99.13

Beilstein

1738210

Reaxy-Rn

1738209

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1738209&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Tertiary alcohols
• Alternative Parents: Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tertiary alcohol - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
• 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

Proprietà chimiche e fisiche

• Indice di rifrazione: n20/D 1.430
• Punto di infiammabilità (°F): 206.6 °F
• Punto di infiammabilità (°C): 97 °C
• Punto di ebollizione (°C): bp114-116 °C/30 mmHg (lit.)
• Peso molecolare: 99.130 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 99.0684 Da
• Monoisotopic Mass: 99.0684 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 97.900
• 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