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2 4-Hexadienyl butyrate

CAT: 0286-H03550Size: 25 gDry Ice: NoHazardous: No
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CAT#:0286-H03550Size:25 g
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CAS Number
16930-93-1
Synonyms
Butanoic acid, 2,4-hexadienyl ester; Sorbyl butyrate
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00036539
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

Butanoic acid, 2,4-hexadien-1-yl ester

See also: 2,4-Hexadienyl butyrate, (2E,4E)- (annotation moved to).

CAS Number16930-93-1
PubChem CID86094
IUPAC Namehexa-2,4-dienyl butanoate
Molecular FormulaC10H16O2
Molecular Weight168.23
XLogP2.5
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count12
Formal Charge0
Complexity169
SMILES
CCCC(=O)OCC=CC=CC
InChI
InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-7H,4,8-9H2,1-2H3
InChIKey
PTJGYWXDEDRLPB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Butanoic acid, 2,4-hexadien-1-yl ester
CAS: 16930-93-1
CID: 86094
Formula: C10H16O2
MW: 168.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight168.23
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass168.115029749
Monoisotopic Mass168.115029749
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity169
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count2
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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