Hexyl Acetate

CAT: 0127-OR1078320-02Size: 500 mLDry Ice: NoHazardous: No

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CAT#:0127-OR1078320-02Size:500 mL

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CAS Number

142-92-7

Synonyms

Acetic Acid Hexyl Ester

MDL Number

MFCD00009524

Purity

>99.0%

Smiles

CCCCCCOC (=O) C

Chemical Information

Hexyl Acetate

Hexyl acetate is the acetate ester of hexan-1-ol. It has a role as a metabolite. It is functionally related to a hexan-1-ol.

CAS Number	142-92-7
PubChem CID	8908
IUPAC Name	hexyl acetate
Molecular Formula	C8H16O2
Molecular Weight	144.21
XLogP	2.4
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Heavy Atom Count	10
Formal Charge	0
Complexity	89

SMILES

CCCCCCOC(=O)C

InChI

InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3

InChIKey

AOGQPLXWSUTHQB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 142-92-7

CID: 8908

Formula: C8H16O2

MW: 144.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	144.21
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	144.115029749
Monoisotopic Mass	144.115029749
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	89.3
Isotope Atom Count	0
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
164410	Hexyl Acetate
597315	n-Hexyl acetate
T203933-01	3- (Methylsulfanyl) Hexyl Acetate
AR-E10618-01	N-Hexyl Acetate-d3
LFA95425-01	3- (Acetylmercapto) hexyl acetate
sc-335246	2-Methyl cyclo hexyl acetate
GTR19280544-01	6- (4-Hydroxyphenoxy) hexyl acetate
HY-Z0668R	6- (4-Hydroxyphenoxy) hexyl acetate (Standard)
sc-490227	N-Hexyl Sec-Hexyl Phthalate
459154	N-Hexyl Sec-Hexyl Phthalate-d4