butyl acetate;butyl propanoate

C13H26O4 — CID 146454532

IUPACbutyl acetate;butyl propanoate
SMILESCCCCOC(=O)CC.CCCCOC(C)=O
InChIInChI=1S/C7H14O2.C6H12O2/c1-3-5-6-9-7(8)4-2;1-3-4-5-8-6(2)7/h3-6H2,1-2H3;3-5H2,1-2H3
InChIKeyMCHVZSFRDINGGF-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.09
Rot. Bonds7

About butyl acetate;butyl propanoate

butyl acetate;butyl propanoate (PubChem CID 146454532) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is butyl acetate;butyl propanoate.

Molecular Properties

Compound Namebutyl acetate;butyl propanoate
PubChem CID146454532
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Namebutyl acetate;butyl propanoate
SMILESCCCCOC(=O)CC.CCCCOC(C)=O
InChIInChI=1S/C7H14O2.C6H12O2/c1-3-5-6-9-7(8)4-2;1-3-4-5-8-6(2)7/h3-6H2,1-2H3;3-5H2,1-2H3
InChIKeyMCHVZSFRDINGGF-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 159701402
CID 159701402
CID 159328585
CID 159328585
CID 87429945
CID 87429945
acetic acid;butyl acetate
CID 158450873
pentyl propanoate;hydrofluoride
CID 174645674
acetic acid;butyl acetate;ethanol
CID 158061279
butane-1,4-diol;butyl acetate
CID 87703873
pentyl acetate;pentyl 2-aminoacetate
CID 178018293
butyl propanoate;2-(2-hydroxyethoxy)ethanol
CID 157321164
2-acetyloxyethyl acetate;hexane
CID 137406148
14-propanoyloxytetradecyl propanoate
CID 100931915
butyl acetate;1,1,1,2,2,2-hexachloroethane
CID 175016872

Frequently Asked Questions

What is the IUPAC name of butyl acetate;butyl propanoate?
The IUPAC name of butyl acetate;butyl propanoate (CID 146454532) is butyl acetate;butyl propanoate.
What is the SMILES notation for butyl acetate;butyl propanoate?
The canonical SMILES for butyl acetate;butyl propanoate is CCCCOC(=O)CC.CCCCOC(C)=O.
What is the InChIKey of butyl acetate;butyl propanoate?
The InChIKey is MCHVZSFRDINGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C6H12O2/c1-3-5-6-9-7(8)4-2;1-3-4-5-8-6(2)7/h3-6H2,1-2H3;3-5H2,1-2H3.
What are the key properties of butyl acetate;butyl propanoate?
butyl acetate;butyl propanoate has a molecular weight of 246.35 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl acetate;butyl propanoate is sourced from PubChem (CID 146454532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).