2-methylbutyl acetate

C7H14O2 — CID 12209

IUPAC2-methylbutyl acetate
SMILESCCC(C)COC(C)=O
InChIInChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3
InChIKeyXHIUFYZDQBSEMF-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.60
Rot. Bonds3

About 2-methylbutyl acetate

2-methylbutyl acetate (PubChem CID 12209) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 2-methylbutyl acetate.

Molecular Properties

Compound Name2-methylbutyl acetate
PubChem CID12209
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name2-methylbutyl acetate
SMILESCCC(C)COC(C)=O
InChIInChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3
InChIKeyXHIUFYZDQBSEMF-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Butyl Acetate
CID 31272
Butyl propionate
CID 11529
Isoamyl Acetate
CID 31276
Isoamyl butyrate
CID 7795
Butyl 2-methyl butyrate
CID 61812
Isobutyl Acetate
CID 8038
Ethyl isovalerate
CID 7945
Ethyl isobutyrate
CID 7342
Isoamyl propionate
CID 7772
Methyl 2-methylbutyrate
CID 13357
2-Methylbutyl isovalerate
CID 62445
Butyl isobutyrate
CID 7353

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl acetate?
The IUPAC name of 2-methylbutyl acetate (CID 12209) is 2-methylbutyl acetate.
What is the SMILES notation for 2-methylbutyl acetate?
The canonical SMILES for 2-methylbutyl acetate is CCC(C)COC(C)=O.
What is the InChIKey of 2-methylbutyl acetate?
The InChIKey is XHIUFYZDQBSEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3.
What are the key properties of 2-methylbutyl acetate?
2-methylbutyl acetate has a molecular weight of 130.19 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl acetate is sourced from PubChem (CID 12209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).