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Monooctyl Phthalate-d4

CAT: 0572-TRC-M566652-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M566652-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1398065-74-1
Synonyms
1,2-Benzenedicarboxylic Acid 1-Octyl Ester-d4; Phthalic Acid Monooctyl Ester-d4; Hydrogen Octyl Phthalate-d4; Mono-n-octyl Phthalate-d4; NSC 4639-d4; Octyl Hydrogen Phthalate-d4; MOP-d4;
Hazard Statement
Causes skin irritation.
Purity
>95% (HPLC)
Smiles
O=C(OCCCCCCCC)C1=C([2H])C([2H])=C([2H])C([2H])=C1C(O)=O
Molecular Formula
C16H18D4O4
Molecular Weight
282.37
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Monooctyl Phthalate-d4
CAS Number1398065-74-1
PubChem CID131668111
IUPAC Name2,3,4,5-tetradeuterio-6-octoxycarbonylbenzoic acid
Molecular FormulaC16H22O4
Molecular Weight282.37
XLogP5.3
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count20
Formal Charge0
Complexity301
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCCCCCCCC)[2H])[2H]
InChI
InChI=1S/C16H22O4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18)/i7D,8D,10D,11D
InChIKey
PKIYFBICNICNGJ-LLDRQJGISA-N
Chemical Structure
2D Structure
2D structure of Monooctyl Phthalate-d4
CAS: 1398065-74-1
CID: 131668111
Formula: C16H22O4
MW: 282.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight282.37
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass282.17691616
Monoisotopic Mass282.17691616
Topological Polar Surface Area63.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity301
Isotope Atom Count4
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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456572-01Monooctyl Phthalate β-D-Glucuronide
CS-T-88811Dibutyl Phthalate-d4
HY-Y0284S-01Diethyl phthalate-d4
HY-W654278Monoisodecyl Phthalate-d4
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