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2,4-Dihydroxy-6-pentylbenzaldehyde

CAT: 0572-TRC-D455493-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D455493-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
855875-40-0
Synonyms
6-Amyl-beta-resorcylaldehyde
Hazard Statement
Causes skin irritation
Smiles
CCCCCc1cc(O)cc(O)c1C=O
Molecular Formula
C12 H16 O3
Molecular Weight
208.254
InChI
InChI=1S/C12H16O3/c1-2-3-4-5-9-6-10(14)7-12(15)11(9)8-13/h6-8,14-15H,2-5H2,1H3
Additionnal Information
IUPAC name: 2,4-dihydroxy-6-pentylbenzaldehyde
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2,4-Dihydroxy-6-pentylbenzaldehyde
CAS Number855875-40-0
PubChem CID11622575
IUPAC Name2,4-dihydroxy-6-pentylbenzaldehyde
Molecular FormulaC12H16O3
Molecular Weight208.25
XLogP3.6
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count15
Formal Charge0
Complexity193
SMILES
CCCCCC1=C(C(=CC(=C1)O)O)C=O
InChI
InChI=1S/C12H16O3/c1-2-3-4-5-9-6-10(14)7-12(15)11(9)8-13/h6-8,14-15H,2-5H2,1H3
InChIKey
FFMCYBHCUWCBLJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,4-Dihydroxy-6-pentylbenzaldehyde
CAS: 855875-40-0
CID: 11622575
Formula: C12H16O3
MW: 208.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight208.25
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass208.109944368
Monoisotopic Mass208.109944368
Topological Polar Surface Area57.5 Ų
Heavy Atom Count15
Formal Charge0
Complexity193
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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CatalogName
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sc-2676904-n-Pentylbenzaldehyde
OR224914-pentylbenzaldehyde oxime
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