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2-Ethylhexanal Tech. Grade

CAT: 0286-E10310Size: 50 gDry Ice: NoHazardous: Yes
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CAT#:0286-E10310Size:50 g
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CAS Number
123-05-7
Synonyms
2-Ethylhexaldehyde; Butylethylacetaldehyde; a-Ethylcaproaldehyde
UN Code
UN1191
Pictogram
02 - Flammable; 07 - Irritant
UDF Signal Word
Danger
MDL Number
MFCD00006987
Hazard Statement
H226 Flammable liquid and vapor; 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
Octyl Aldehydes
DOT Classification
Class 3
Packaging Group
PGIII
Precautions
P210 Keep away from heat/sparks/open flames/hot surfaces. — No smoking; 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; P403+P235 Store in a well-ventilated place. Keep cool.

Chemical Information

2-Ethylhexanal

2-ethylhexanal is a saturated fatty aldehyde that is heptane in which one of the hydrogens at position 3 has been replaced by a formyl group. It is a metabolite of the plasticisers di-2-ethylhexyl phthalate (DEHP) and di-2-ethylhexyl adipate (DEHA). It has a role as a fungal metabolite and a bacterial xenobiotic metabolite.

CAS Number123-05-7
PubChem CID31241
IUPAC Name2-ethylhexanal
Molecular FormulaC8H16O
Molecular Weight128.21
XLogP2.6
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Heavy Atom Count9
Formal Charge0
Complexity69
SMILES
CCCCC(CC)C=O
InChI
InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3
InChIKey
LGYNIFWIKSEESD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Ethylhexanal
CAS: 123-05-7
CID: 31241
Formula: C8H16O
MW: 128.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight128.21
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass128.120115130
Monoisotopic Mass128.120115130
Topological Polar Surface Area17.1 Ų
Heavy Atom Count9
Formal Charge0
Complexity69
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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