3-butylphthalate

C12H12O4-2 — CID 22401953

IUPAC3-butylphthalate
SMILESCCCCc1cccc(C(=O)[O-])c1C(=O)[O-]
InChIInChI=1S/C12H14O4/c1-2-3-5-8-6-4-7-9(11(13)14)10(8)12(15)16/h4,6-7H,2-3,5H2,1H3,(H,13,14)(H,15,16)/p-2
InChIKeyCVHYRUZKSZTEQX-UHFFFAOYSA-L
MW220.22 g/mol
LogP-0.24
Rot. Bonds5

About 3-butylphthalate

3-butylphthalate (PubChem CID 22401953) has the molecular formula C12H12O4-2 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3-butylphthalate.

Molecular Properties

Compound Name3-butylphthalate
PubChem CID22401953
Molecular FormulaC12H12O4-2
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name3-butylphthalate
SMILESCCCCc1cccc(C(=O)[O-])c1C(=O)[O-]
InChIInChI=1S/C12H14O4/c1-2-3-5-8-6-4-7-9(11(13)14)10(8)12(15)16/h4,6-7H,2-3,5H2,1H3,(H,13,14)(H,15,16)/p-2
InChIKeyCVHYRUZKSZTEQX-UHFFFAOYSA-L
XLogP-0.24
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(3-butylphthalate);cobalt
CID 158616915
disodium;3-hexadecylphthalate
CID 70534514
disodium;3-octylphthalate
CID 101286982
bis(2-butylbenzoate);cadmium(2+)
CID 101299924
sodium 3-butyl-2-methylbenzoate
CID 67715535
3-(5-methylhexyl)phthalate
CID 57355873
copper 4-butyl-3-methylphthalate
CID 175089468
sodium 2-pentylbenzoate
CID 23698943
potassium 2-pentylbenzoate
CID 175429572
3-butylbenzene-1,2-dicarbonyl chloride
CID 18925831
magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904

Frequently Asked Questions

What is the IUPAC name of 3-butylphthalate?
The IUPAC name of 3-butylphthalate (CID 22401953) is 3-butylphthalate.
What is the SMILES notation for 3-butylphthalate?
The canonical SMILES for 3-butylphthalate is CCCCc1cccc(C(=O)[O-])c1C(=O)[O-].
What is the InChIKey of 3-butylphthalate?
The InChIKey is CVHYRUZKSZTEQX-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H14O4/c1-2-3-5-8-6-4-7-9(11(13)14)10(8)12(15)16/h4,6-7H,2-3,5H2,1H3,(H,13,14)(H,15,16)/p-2.
What are the key properties of 3-butylphthalate?
3-butylphthalate has a molecular weight of 220.22 g/mol, XLogP of -0.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylphthalate is sourced from PubChem (CID 22401953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).