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Dibutyl squarate

CAT: 0286-D12195-02Size: 5 gDry Ice: NoHazardous: No
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CAS Number
2892-62-8
Synonyms
3,4-Dibutoxy-3-cyclobutene-1,2-dione
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00037150
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H317 May cause an allergic skin reaction; H319 Causes serious eye irritation; H332 Harmful if inhaled.
DOT Name
Not D.O.T.-Regulated
Precautions
P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

Dibutyl squarate

Squaric acid dibutyl ester is a cyclic ketone and diether that is a dibutyl ether derivative of squaric acid. It has a role as an immunological adjuvant and an allergen. It is a cyclic ketone and a diether. It is functionally related to a squaric acid.

CAS Number2892-62-8
PubChem CID65108
IUPAC Name3,4-dibutoxycyclobut-3-ene-1,2-dione
Molecular FormulaC12H18O4
Molecular Weight226.27
XLogP2.4
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count16
Formal Charge0
Complexity274
SMILES
CCCCOC1=C(C(=O)C1=O)OCCCC
InChI
InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3
InChIKey
XBRWELTXMQSEIN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dibutyl squarate
CAS: 2892-62-8
CID: 65108
Formula: C12H18O4
MW: 226.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight226.27
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass226.12050905
Monoisotopic Mass226.12050905
Topological Polar Surface Area52.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity274
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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273011-01Dibutyl Squarate
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