3-Cyclohexylprop-2-yn-1-ol

HCID 316601CAS 42134-54-3

Substructure search Find similar structures

Basic information

Standard SMILES: OCC#CC1CCCCC1
InChIKey: FDBDQHOXWIOIHI-UHFFFAOYSA-N
Molecular formula: C9H14O
Average molar mass: 138.21 g/mol
Monoisotopic mass: 138.10446507

Names & identifiers

Preferred name: 3-Cyclohexylprop-2-yn-1-ol
IUPAC: 3-cyclohexylprop-2-yn-1-ol

Names & synonyms

3-cyclohexylprop-2-yn-1-olRefChem:500826829-510-942134-54-33-cyclohexyl-2-propyn-1-olNSC244895cyclohexylethinylcarbinolcyclohexylethynylcarbinolcyclohexyl-1-propyn-3-olSCHEMBL5814497DTXSID30311691FDBDQHOXWIOIHI-UHFFFAOYSA-N

Show more names

SBA13454AKOS033790575NSC-244895EN300-220375Z1618119110

Database identifiers

CAS: 42134-54-3
PubChem CID: 316601
DTXSID: DTXSID30311691
EC Number: 829-510-9
Nikkaji: J2.644.322I

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 143

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.