4-Pentyn-1-ol, 3,3-dimethyl-

HCID 10240789

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 67099-41-6
Standard SMILES: C#CC(C)(C)CCO
InChIKey: JTTOZPWKPVPIQY-UHFFFAOYSA-N
Molecular formula: C7H12O
Average molar mass: 112.17 g/mol
Monoisotopic mass: 112.088815

Names & identifiers

Preferred name: 4-Pentyn-1-ol, 3,3-dimethyl-
IUPAC: 3,3-dimethylpent-4-yn-1-ol

Names & synonyms

3,3-dimethylpent-4-yn-1-ol67099-41-64-Pentyn-1-ol, 3,3-dimethyl-3,3-dimethyl-4-pentyn-1-olSCHEMBL937448SCHEMBL91313033,3-dimethyl-pent-4-yn-1-olDTXSID60437090JTTOZPWKPVPIQY-UHFFFAOYSA-NDB-151010

Database identifiers

CAS: 67099-41-6
PubChem CID: 10240789
DTXSID: DTXSID60437090
Nikkaji: J1.264.009I

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 105

Related reactions

6 records

New reaction record

HRID 191349As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 1046450As reactantuspto-grants-2013_10

HRID 1460280As reactantuspto-grants-1991_12

HRID 1614926As reactantuspto-grants-2014_07

HRID 1887011As reactantuspto-grants-2013_08

HRID 2284719As reactantuspto-grants-2015_09

Compound notes

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