3-butan-2-yloxypropyl acetate

C9H18O3 — CID 134215719

IUPAC3-butan-2-yloxypropyl acetate
SMILESCCC(C)OCCCOC(C)=O
InChIInChI=1S/C9H18O3/c1-4-8(2)11-6-5-7-12-9(3)10/h8H,4-7H2,1-3H3
InChIKeyVGHQKGYJVFTTIR-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.75
Rot. Bonds6

About 3-butan-2-yloxypropyl acetate

3-butan-2-yloxypropyl acetate (PubChem CID 134215719) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-butan-2-yloxypropyl acetate.

Molecular Properties

Compound Name3-butan-2-yloxypropyl acetate
PubChem CID134215719
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3-butan-2-yloxypropyl acetate
SMILESCCC(C)OCCCOC(C)=O
InChIInChI=1S/C9H18O3/c1-4-8(2)11-6-5-7-12-9(3)10/h8H,4-7H2,1-3H3
InChIKeyVGHQKGYJVFTTIR-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-butan-2-yloxyhexan-3-one
CID 106801966
3-butan-2-yloxypropan-1-amine
CID 54795719
3-[(2R)-butan-2-yl]oxypropan-1-ol
CID 5315839
(3-butan-2-yloxy-2-hydroxypropyl) acetate
CID 134215732
[(8S)-8-methyldecyl] acetate
CID 139653084
[(14R)-14-methylhexadecyl] acetate
CID 102479954
11-acetyloxyundecyl acetate
CID 87784419
3-ethoxypropyl acetate
CID 14847874
butyl acetate;2-methylpropan-1-ol
CID 118093159
2-(2-heptoxypropoxy)propyl acetate
CID 155100621
CID 159701402
CID 159701402
CID 159328585
CID 159328585

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxypropyl acetate?
The IUPAC name of 3-butan-2-yloxypropyl acetate (CID 134215719) is 3-butan-2-yloxypropyl acetate.
What is the SMILES notation for 3-butan-2-yloxypropyl acetate?
The canonical SMILES for 3-butan-2-yloxypropyl acetate is CCC(C)OCCCOC(C)=O.
What is the InChIKey of 3-butan-2-yloxypropyl acetate?
The InChIKey is VGHQKGYJVFTTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-8(2)11-6-5-7-12-9(3)10/h8H,4-7H2,1-3H3.
What are the key properties of 3-butan-2-yloxypropyl acetate?
3-butan-2-yloxypropyl acetate has a molecular weight of 174.24 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxypropyl acetate is sourced from PubChem (CID 134215719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).