Monohexyl phthalate-d4

CAT: 0024-sc-484557Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-484557Size:5 mg

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CAS Number

2469279-12-5

Chemical Information

Monohexyl phthalate-d4

CAS Number	2469279-12-5
PubChem CID	131708687
IUPAC Name	2,3,4,5-tetradeuterio-6-hexoxycarbonylbenzoic acid
Molecular Formula	C14H18O4
Molecular Weight	254.31
XLogP	4.2
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Heavy Atom Count	18
Formal Charge	0
Complexity	275

SMILES

[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCCCCCC)[2H])[2H]

InChI

InChI=1S/C14H18O4/c1-2-3-4-7-10-18-14(17)12-9-6-5-8-11(12)13(15)16/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16)/i5D,6D,8D,9D

InChIKey

XOSNGXNHDRYFEF-PKHQNOSGSA-N

Chemical Structure

2D Structure

CAS: 2469279-12-5

CID: 131708687

Formula: C14H18O4

MW: 254.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	254.31
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	254.14561603
Monoisotopic Mass	254.14561603
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	275
Isotope Atom Count	4
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
165036	Monohexyl Phthalate-d4
HY-W278777-01	Monohexyl phthalate
CS-T-88811	Dibutyl Phthalate-d4
HY-Y0284S-01	Diethyl phthalate-d4
TRC-D459452-1MG	Diisopropyl Phthalate-d4
TRC-M525577-25MG	Monocarboxyisodecyl Phthalate-d4
HY-W654278	Monoisodecyl Phthalate-d4
HY-150863S-01	Monononyl phthalate-d4
HY-121451S-01	Dibenzyl Phthalate-d4
HY-W101584S-01	Diisopentyl phthalate-d4