1,3-Dibutyl 1,3-benzenedicarboxylate
Basic information
- CAS
3126-90-7- Standard SMILES
CCCCOC(=O)c1cccc(C(=O)OCCCC)c1- InChIKey
GOPWOUQJIMLDDM-UHFFFAOYSA-N- Molecular formula
- C16H22O4
- Average molar mass
- 278.34 g/mol
- Monoisotopic mass
- 278.15180918
Names & identifiers
- Preferred name
- 1,3-Dibutyl 1,3-benzenedicarboxylate
- IUPAC
- dibutyl benzene-1,3-dicarboxylate
- English name
- Dibutyl isophthalate
- Molecular formula
- C16H22O4
- Molecular weight
- 278.34
Names & synonyms
Dibutyl isophthalate3126-90-79JXO0GKJ2YNSC-6348RefChem:10528051,3-Dibutyl 1,3-benzenedicarboxylatedibutyl benzene-1,3-dicarboxylate1,3-Benzenedicarboxylic acid, dibutyl esterISOPHTHALIC ACID, DIBUTYL ESTER1,3-dibutyl benzene-1,3-dicarboxylate1,3-Benzenedicarboxylicacid, 1,3-dibutyl esterdibutylisophthalate
Show more names
dibutylm-phthalateDI-N-BUTYLISOPHTHALATEisophthalicacid,dibutylestermetaphthalazineacidibutyl ester1,3-benzenedicarboxylicacid,dibutylesterbenzene-1,3-dicarboxylic acid dibutyl ester
NSC 6348BRN 2217869Dibutyl isophthlateDi-n-butylisophthlateUNII-9JXO0GKJ2YSCHEMBL111861SCHEMBL6946454SCHEMBL6948241
Database identifiers
- CAS
3126-90-7- PubChem CID
- 18405
- DTXSID
DTXSID8021696- UNII
- 9JXO0GKJ2Y
- Nikkaji
- J68.818E
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 273
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
LogP4.26
PlasticizersPlasticizer
Physicochemical properties
- Boiling point
- 341.16 °C · 341.16°C (rough estimate)
- Density
- 1.0542 · 1.0542 (rough estimate)
- refractive index
- 1.435 · 1.4350 (estimate)
- InChI
- InChI=1S/C16H22O4/c1-3-5-10-19-15(17)13-8-7-9-14(12-13)16(18)20-11-6-4-2/h7-9,12H,3-6,10-11H2,1-2H3
- InChIKey
- GOPWOUQJIMLDDM-UHFFFAOYSA-N
- SMILES
- C1(C(OCCCC)=O)=CC=CC(C(OCCCC)=O)=C1
- FDA UNII
- 9 JXO0GKJ2Y · 9JXO0GKJ2Y
- EPA Substance Registry System
- Dibutyl isophthalate (3126-90-7)
- Symbol(GHS)
- 7 · GHS07
- Signal word
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
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Compound notes
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