Mono(2-Heptyl) Phthalate

CAT: 0572-TRC-M546000-100MGSize: 100 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-M546000-100MGSize:100 mg

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CAS Number

129171-03-5

Synonyms

1,2-Benzenedicarboxylic Acid 1-(1-Methylhexyl) Ester;

Hazard Statement

Causes skin irritation

Purity

>95% (HPLC)

Smiles

CCCCCC(C)OC(=O)c1ccccc1C(=O)O

Molecular Formula

C15H20O4

Molecular Weight

264.32

Shipping Conditions

Room Temperature

Storage Conditions

+4°C

Chemical Information

Mono-2-heptyl phthalate

Mono-2-heptyl phthalate is a phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 2-heptanol.

CAS Number	129171-03-5
PubChem CID	5156745
IUPAC Name	2-heptan-2-yloxycarbonylbenzoic acid
Molecular Formula	C15H20O4
Molecular Weight	264.32
XLogP	3.7
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Heavy Atom Count	19
Formal Charge	0
Complexity	301

SMILES

CCCCCC(C)OC(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C15H20O4/c1-3-4-5-8-11(2)19-15(18)13-10-7-6-9-12(13)14(16)17/h6-7,9-11H,3-5,8H2,1-2H3,(H,16,17)

InChIKey

NTIWNFLUZQSLDR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 129171-03-5

CID: 5156745

Formula: C15H20O4

MW: 264.32

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	264.32
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	264.13615911
Monoisotopic Mass	264.13615911
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	301
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
TRC-H285300-500MG	n-Heptyl 2-Heptyl Phthalate
TRC-H285302-25MG	n-Heptyl 2-Heptyl Phthalate-d4
TRC-B443780-500MG	Bis(2-Heptyl) Phthalate
TRC-H285605-25MG	Heptyl Undecyl Phthalate
TRC-H285600-500MG	Heptyl Nonyl Phthalate
TRC-H285600-50MG	Heptyl Nonyl Phthalate
TRC-H283200-250MG	Heptyl Isohexyl Phthalate
TRC-H285605-250MG	Heptyl Undecyl Phthalate
TRC-B443782-25MG	Bis(2-Heptyl) Phthalate-d4
TRC-M547525-10MG	Mono(2-hydroxyisobutyl)phthalate

Alternative Products

Catalog	Name
sc-484535	Mono (2-heptyl) phthalate
456496-01	Mono (2-Heptyl) Phthalate-d4
sc-490366	N-Heptyl 2-Heptyl Phthalate
459136	N-Heptyl 2-Heptyl Phthalate-d4
442815	Bis (2-Heptyl) Phthalate
sc-490372	Heptyl Undecyl Phthalate
164383	Heptyl Nonyl Phthalate
451789	Heptyl Isohexyl Phthalate
442816-01	Bis (2-Heptyl) Phthalate-d4
456458-01	Mono-2-hydroxybutyl Phthalate

Mono(2-Heptyl) Phthalate

Chemical Information

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