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DL-Isocitric acid lactone

CAT: 0286-I06770Size: 1 gDry Ice: NoHazardous: No
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CAT#:0286-I06770Size:1 g
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CAS Number
4702-32-3
Synonyms
DL-2-Oxotetrahydrofuran-4,5-dicarboxylic acid
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00005397
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Not D.O.T.-Regulated
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; 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

Tetrahydro-5-oxofuran-2,3-dicarboxylic acid

Isocitric lactone is a carbonyl compound.

CAS Number4702-32-3
PubChem CID98259
IUPAC Name5-oxooxolane-2,3-dicarboxylic acid
Molecular FormulaC6H6O6
Molecular Weight174.11
XLogP-1
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity244
SMILES
C1C(C(OC1=O)C(=O)O)C(=O)O
InChI
InChI=1S/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)
InChIKey
UKZDIMBDWHZXOK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tetrahydro-5-oxofuran-2,3-dicarboxylic acid
CAS: 4702-32-3
CID: 98259
Formula: C6H6O6
MW: 174.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight174.11
XLogP3-1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass174.01643791
Monoisotopic Mass174.01643791
Topological Polar Surface Area101 Ų
Heavy Atom Count12
Formal Charge0
Complexity244
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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