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Allyl n-butyrate

CAT: 0286-A14020-01Size: 100 gDry Ice: NoHazardous: Yes
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CAT#:0286-A14020-01Size:100 g
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CAS Number
2051-78-7
UN Code
UN1992
Pictogram
02 - Flammable; 06 - Acute Toxicity; 07 - Irritant
UDF Signal Word
Danger
MDL Number
MFCD00009395
Hazard Statement
H226 Flammable liquid and vapor; H301 Toxic if swallowed; H311 Toxic in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Flammable Liquids, Toxic, N.O.S.
DOT Classification
Class 3, 6.1
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+P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; 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

Allyl butyrate

Allyl butyrate is a fatty acid ester.

CAS Number2051-78-7
PubChem CID16324
IUPAC Nameprop-2-enyl butanoate
Molecular FormulaC7H12O2
Molecular Weight128.17
XLogP1.6
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count9
Formal Charge0
Complexity97
SMILES
CCCC(=O)OCC=C
InChI
InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3
InChIKey
RMZIOVJHUJAAEY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Allyl butyrate
CAS: 2051-78-7
CID: 16324
Formula: C7H12O2
MW: 128.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight128.17
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass128.083729621
Monoisotopic Mass128.083729621
Topological Polar Surface Area26.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity97.1
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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