1-Butoxy methanol

C5H12O2 — CID 76516

IUPACbutoxymethanol
SMILESCCCCOCO
InChIInChI=1S/C5H12O2/c1-2-3-4-7-5-6/h6H,2-5H2,1H3
InChIKeyCRHLZRRTZDFDAJ-UHFFFAOYSA-N
MW104.15 g/mol
LogP1.10
Rot. Bonds4

About 1-Butoxy methanol

1-Butoxy methanol (PubChem CID 76516) has the molecular formula C5H12O2 and a molecular weight of 104.15 g/mol. Its IUPAC name is butoxymethanol.

Molecular Properties

Compound Name1-Butoxy methanol
PubChem CID76516
Molecular FormulaC5H12O2
Molecular Weight104.15 g/mol
Exact Mass104.08
IUPAC Namebutoxymethanol
SMILESCCCCOCO
InChIInChI=1S/C5H12O2/c1-2-3-4-7-5-6/h6H,2-5H2,1H3
InChIKeyCRHLZRRTZDFDAJ-UHFFFAOYSA-N
XLogP1.10
TPSA29.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity29

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.15
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Butoxypropan-1-ol
CID 3032854
Ethoxypropanol
CID 93269
1,1'-Oxydi(propan-1-ol)
CID 6537503
Isobutoxymethanol
CID 76517
Methanol, ethoxy-
CID 3014623
Dibutoxymethanol
CID 41112
Isopropoxymethanol
CID 91833
1-Propoxypropan-1-ol
CID 12087100
1-Methoxybutan-1-ol
CID 21201039
Orthoameisensaureathylester
CID 5231668
1-Butoxyethan-1-ol
CID 17869655
1-Propoxyethanol
CID 18175349

Frequently Asked Questions

What is the IUPAC name of 1-Butoxy methanol?
The IUPAC name of 1-Butoxy methanol (CID 76516) is butoxymethanol.
What is the SMILES notation for 1-Butoxy methanol?
The canonical SMILES for 1-Butoxy methanol is CCCCOCO.
What is the InChIKey of 1-Butoxy methanol?
The InChIKey is CRHLZRRTZDFDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2/c1-2-3-4-7-5-6/h6H,2-5H2,1H3.
What are the key properties of 1-Butoxy methanol?
1-Butoxy methanol has a molecular weight of 104.15 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Butoxy methanol is sourced from PubChem (CID 76516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).