Thiocyanic acid, heptyl ester

Modify Date: 2025-08-27 18:57:07

Thiocyanic acid, heptyl ester structure	Common Name	Thiocyanic acid, heptyl ester
	CAS Number	5416-94-4	Molecular Weight	157.27600
	Density	0.936g/cm3	Boiling Point	234.8ºC at 760 mmHg
	Molecular Formula	C₈H₁₅NS	Melting Point	N/A
	MSDS	N/A	Flash Point	95.8ºC

Name	heptyl thiocyanate
Synonym	More Synonyms

Density	0.936g/cm3
Boiling Point	234.8ºC at 760 mmHg
Molecular Formula	C₈H₁₅NS
Molecular Weight	157.27600
Flash Point	95.8ºC
Exact Mass	157.09300
PSA	49.09000
LogP	3.17108
Index of Refraction	1.471

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XL1227000

CHEMICAL NAME :: Thiocyanic acid, heptyl ester

CAS REGISTRY NUMBER :: 5416-94-4

BEILSTEIN REFERENCE NO. :: 1749810

LAST UPDATED :: 199612

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C8-H15-N-S

MOLECULAR WEIGHT :: 157.30

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 72 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: PCBPBS Pesticide Biochemistry and Physiology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1971- Volume(issue)/page/year: 2,95,1972

HS Code	2930909090

bromoheptane

CAS#:629-04-9

Potassium thioc...

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Thiocyanic acid...

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Literature: Bogert Journal of the American Chemical Society, 1903 , vol. 25, p. 289

Heptan-1-ol

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Thiocyanic acid...

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Literature: Bogert Journal of the American Chemical Society, 1903 , vol. 25, p. 289

methyl thiocyanate

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1-Iodoheptane

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~89%

Thiocyanic acid...

CAS#:5416-94-4

Literature: Ohtani, Noritaka; Murakawa, Shigeki; Watanabe, Kohji; Tsuchimoto, Daisuke; Sato, Daiki Journal of the Chemical Society. Perkin Transactions 2, 2000 , # 9 p. 1851 - 1856

1-Chloroheptane

CAS#:629-06-1

Potassium thioc...

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Thiocyanic acid...

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Literature: Caronna,T. et al. Tetrahedron, 1977 , vol. 33, p. 793 - 796

Heptane

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Potassium thioc...

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Thiocyanic acid...

CAS#:5416-94-4

Literature: Mueller,E.; Schmidt,E.W. Chemische Berichte, 1963 , vol. 96, p. 3050 - 3061

Precursor 7
CAS#:629-04-9 bromoheptane CAS#:333-20-0 Potassium thioc... CAS#:111-70-6 Heptan-1-ol CAS#:556-64-9 methyl thiocyanate
CAS#:4282-40-0 1-Iodoheptane CAS#:629-06-1 1-Chloroheptane CAS#:142-82-5 Heptane
DownStream 3
CAS#:10496-16-9 Heptyl disulfide CAS#:1639-09-4 heptanethiol CAS#:24768-44-3 1-ethylsulfanyl...