2,3-Epoxyhexanol

HCID 543565

Notes Reactions

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Basic information

Standard SMILES: CCCC1OC1CO
InChIKey: IGRZECZSICIWJA-UHFFFAOYSA-N
Molecular formula: C6H12O2
Average molar mass: 116.16 g/mol
Monoisotopic mass: 116.08372962

Names & identifiers

Preferred name: 2,3-Epoxyhexanol
IUPAC: (3-propyloxiran-2-yl)methanol

Names & synonyms

2,3-Epoxyhexanol2,3-epoxy-1-hexanol(3-propyloxiranyl)methanolSCHEMBL51549(3-Propyl-2-oxiranyl)methanolSCHEMBL27369167(3-Propyl-2-oxiranyl)methanol #(3-propyl-oxiran-2-yl)-methanolAKOS015905397(2S,3S)-(-)-3-PROPYLOXIRANEMETHANOL, 96

Database identifiers

PubChem CID: 543565
Nikkaji: J562.487H

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 32.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 72

Experimental & physicochemical properties

Kovats Retention Index1428；1421

Related reactions

10 records

New reaction record

HRID 190815As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 299288As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 668751As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 961134As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1219773As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1221227As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 2297344As reactantuspto-grants-2002_12

HRID 2297347As reactantuspto-grants-2002_12

Compound notes

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