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Product No: AV9887

Dioctadecyl 3,3'-Thiodipropionate, >90.0%(HPLC)

Name: Dioctadecyl 3,3'-Thiodipropionate
Brand: Chempure

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CAS Number

693-36-7

Molecular Weight

683.17

Formula

C42H82O4S

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About this item

IUPAC name	octadecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate
canonical smiles	CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC
inchi	InChI=1S/C42H82O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
inchi key	PWWSSIYVTQUJQQ-UHFFFAOYSA-N
molecular formula	C42H82O4S
synonyms	DISTEARYL THIODIPROPIONATE 693-36-7 Dioctadecyl 3,3'-thiodipropionate Distearyl 3,3'-thiodipropionate Dioctadecyl thiodipropionate

Computed Properties

Molecular Weight:	683.2 g/mol
XLogP3:	18.2
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	5
Rotatable Bond Count:	42
Exact Mass:	682.59338227 g/mol
Monoisotopic Mass:	682.59338227 g/mol
Topological Polar Surface Area:	77.9 Å²
Heavy Atom Count:	47
Formal Charge:	0
Complexity:	574
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

Related Compounds

Distearyl thiodipropionate

Dilauryl thiodipropionate

Di(tridecyl) thiodipropionate

Dimyristyl thiodipropionate

Octadecyl 3-[[3-(dodecyloxy)-3-oxopropyl]thio]propionate

Propanoic acid, 3,3'-thiobis-, dihexadecyl ester

Thiodiglycol distearate

Dioctadecylthiodipropionate

Didodecyl 2,2'-sulfanediyldipropanoate

Dioctyl thiodipropionate

Acetic acid, 2,2'-thiobis-, didodecyl ester

Didodecyl 3,3'-sulphinylbispropionate

Thiodiethylene docosanoate

Undecyl 3-(3-oxo-3-undecoxypropyl)sulfanylpropanoate

Cetyl stearyl thiodipropionate

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (16.67%) Aquatic Chronic 3 (76.92%)
precautionary statement codes	P264, P270, P273, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, and P501
hazard statements	H302 (16.67%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (16.67%): Harmful in contact with skin [Warning Acute toxicity, dermal] H412 (76.92%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
hazards summary	Oral LD50 (rat) >2500 mg/kg. It is toxic to rats if added to food at 3% for 24 months--retards animal growth. No effects observed in a 2-year feeding study of rats at doses up to 1125 mg/kg-bw/day, the highest dose tested. Not irritating to rabbit skin or eye. Not mutagenic in in vitro tests.

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Documentation

Certificate of Analysis

Lot Number

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CAS #

*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	octadecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate
canonical smiles	CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC
inchi	InChI=1S/C42H82O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
inchi key	PWWSSIYVTQUJQQ-UHFFFAOYSA-N
molecular formula	C42H82O4S
synonyms	DISTEARYL THIODIPROPIONATE 693-36-7 Dioctadecyl 3,3'-thiodipropionate Distearyl 3,3'-thiodipropionate Dioctadecyl thiodipropionate

Computed Properties

Molecular Weight:	683.2 g/mol
XLogP3:	18.2
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	5
Rotatable Bond Count:	42
Exact Mass:	682.59338227 g/mol
Monoisotopic Mass:	682.59338227 g/mol
Topological Polar Surface Area:	77.9 Å²
Heavy Atom Count:	47
Formal Charge:	0
Complexity:	574
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

Related Compounds

Distearyl thiodipropionate

Dilauryl thiodipropionate

Di(tridecyl) thiodipropionate

Dimyristyl thiodipropionate

Octadecyl 3-[[3-(dodecyloxy)-3-oxopropyl]thio]propionate

Propanoic acid, 3,3'-thiobis-, dihexadecyl ester

Thiodiglycol distearate

Dioctadecylthiodipropionate

Didodecyl 2,2'-sulfanediyldipropanoate

Dioctyl thiodipropionate

Acetic acid, 2,2'-thiobis-, didodecyl ester

Didodecyl 3,3'-sulphinylbispropionate

Thiodiethylene docosanoate

Undecyl 3-(3-oxo-3-undecoxypropyl)sulfanylpropanoate

Cetyl stearyl thiodipropionate

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (16.67%) Aquatic Chronic 3 (76.92%)
precautionary statement codes	P264, P270, P273, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, and P501
hazard statements	H302 (16.67%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (16.67%): Harmful in contact with skin [Warning Acute toxicity, dermal] H412 (76.92%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
hazards summary	Oral LD50 (rat) >2500 mg/kg. It is toxic to rats if added to food at 3% for 24 months--retards animal growth. No effects observed in a 2-year feeding study of rats at doses up to 1125 mg/kg-bw/day, the highest dose tested. Not irritating to rabbit skin or eye. Not mutagenic in in vitro tests.

Product No: AV9887

Dioctadecyl 3,3'-Thiodipropionate, >90.0%(HPLC)

Product No: AV9887

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: AV9887

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?