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Tacrolimus Methyl Acryl Aldehyde

CAT: 0572-TRC-T004150-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T004150-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
109466-74-2
Synonyms
2-Propenal, 3-(4-hydroxy-3-methoxycyclohexyl)-2-methyl-, [1R-[1α(E),3α,4β]]- (9CI)
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)\C=O
Molecular Formula
C11 H18 O3
Molecular Weight
198.26
InChI
InChI=1S/C11H18O3/c1-8(7-12)5-9-3-4-10(13)11(6-9)14-2/h5,7,9-11,13H,3-4,6H2,1-2H3/b8-5+/t9-,10+,11+/m0/s1
Additionnal Information
IUPAC name: (E)-3-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylprop-2-enal
Shipping Conditions
Ice Packs
Storage Conditions
-20°C

Chemical Information

3-((1R,3R,4R)-4-Hydroxy-3-methoxycyclohexyl)-2-methylacrylaldehyde, (E)-
CAS Number109466-74-2
PubChem CID13819084
IUPAC Name(E)-3-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylprop-2-enal
Molecular FormulaC11H18O3
Molecular Weight198.26
XLogP0.8
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity223
SMILES
C/C(=C\[C@@H]1CC[C@H]([C@@H](C1)OC)O)/C=O
InChI
InChI=1S/C11H18O3/c1-8(7-12)5-9-3-4-10(13)11(6-9)14-2/h5,7,9-11,13H,3-4,6H2,1-2H3/b8-5+/t9-,10+,11+/m0/s1
InChIKey
ZTXGCGOIEHBZMQ-OJHBQYHASA-N
Chemical Structure
2D Structure
2D structure of 3-((1R,3R,4R)-4-Hydroxy-3-methoxycyclohexyl)-2-methylacrylaldehyde, (E)-
CAS: 109466-74-2
CID: 13819084
Formula: C11H18O3
MW: 198.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight198.26
XLogP30.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass198.125594432
Monoisotopic Mass198.125594432
Topological Polar Surface Area46.5 Ų
Heavy Atom Count14
Formal Charge0
Complexity223
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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