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Heptyl butyrate

CAT: 0286-H01890-01Size: 250 gDry Ice: NoHazardous: No
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CAT#:0286-H01890-01Size:250 g
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CAS Number
5870-93-9
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00048908
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

Heptyl butyrate

Heptyl butyrate is a fatty acid ester.

CAS Number5870-93-9
PubChem CID62592
IUPAC Nameheptyl butanoate
Molecular FormulaC11H22O2
Molecular Weight186.29
XLogP3.8
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Heavy Atom Count13
Formal Charge0
Complexity121
SMILES
CCCCCCCOC(=O)CCC
InChI
InChI=1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3
InChIKey
JPQHLIYIQARLQM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Heptyl butyrate
CAS: 5870-93-9
CID: 62592
Formula: C11H22O2
MW: 186.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight186.29
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Exact Mass186.161979940
Monoisotopic Mass186.161979940
Topological Polar Surface Area26.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity121
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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