1-Heptanethiol

Base Information

• Chemical Name: 1-Heptanethiol
• CAS No.: 1639-09-4
• Molecular Formula: C7H16 S
• Molecular Weight: 132.27
• Hs Code.: 29309070
• European Community (EC) Number: 216-678-8
• ICSC Number: 1619
• NSC Number: 71119
• UN Number: 1228,3336
• UNII: 380ZE61GR2
• DSSTox Substance ID: DTXSID3061841
• Nikkaji Number: J21.665H
• Wikidata: Q20966918
• Metabolomics Workbench ID: 45412
• Mol file: 1639-09-4.mol

Synonyms:1-HEPTANETHIOL;1639-09-4;heptane-1-thiol;Heptyl mercaptan;n-Heptylmercaptan;Heptyl thiol;Heptylthiol;n-HEPTYL MERCAPTAN;1-heptylthiol;USAF EK-2122;Normal-heptyl mercaptan;EINECS 216-678-8;NSC 71119;BRN 1731687;UNII-380ZE61GR2;380ZE61GR2;NSC-71119;1-Heptanethiol, 98%;4-01-00-01738 (Beilstein Handbook Reference);heptanethiol;n-heptanethiol;n-Heptylthiol;1-heptanetiol;1-Heptiltiol;Mercaptan C7;1-Mercaptoheptane;1-Mercaptoheptano;mercaptano de heptilo;WLN: SH7;SCHEMBL28162;DTXSID3061841;FEMA NO. 4259;HEPTANE-1-THIOL [FHFI];CHEBI:169461;NSC71119;MFCD00004911;AKOS015897644;LS-74356;1-Heptanethiol, purum, >=98.0% (GC);FT-0607876;H0029;D90781;A810525;J-010102;Q20966918

Chemical Property of 1-Heptanethiol

Chemical Property:

• Appearance/Colour: COLOURLESS LIQUID , WITH CHARACTERISTIC ODOUR.
• Vapor Pressure: 1.47mmHg at 25°C
• Melting Point: -43ºC
• Refractive Index: n20/D 1.4505(lit.)
• Boiling Point: 173-176 ºC (765 mmHg)
• PKA: 10.76±0.25(Predicted)
• Flash Point: 115 ºF
• PSA: 38.80000
• Density: 0.862
• LogP: 2.88660
• Storage Temp.: Store below +30°C.
• Sensitive.: Air Sensitive
• Solubility.: 0.009g/l
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 132.09727168
• Heavy Atom Count: 8
• Complexity: 35.4
• Transport DOT Label: Flammable Liquid Poison

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-Heptanethiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R10:
• Hazard Codes: R10:
• Statements: 10
• Safety Statements: 23-16

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Thiols
• Canonical SMILES: CCCCCCCS
• Inhalation Risk: No indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes, skin and respiratory tract. Exposure at high levels could cause lowering of consciousness.

Technology Process of 1-Heptanethiol

There total 23 articles about 1-Heptanethiol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 90.0%

3-(2-aminophenyl)-2-(heptylthio)-4-methylthiazol-3-ium iodide (1210046-94-8) → 3-methyl-thiazolo[3,2-a]benzimidazolium iodide + heptanethiol (1639-09-4)

Guidance literature:

With methanol; for 12h; Reflux;

DOI:10.3390/molecules14114634

Reference yield: 73.0%

2-hexyl-1,3-dithiolane (6008-84-0) → heptanethiol (1639-09-4) + n-butyl heptyl sulfide (40813-84-1) + 5-mercaptoundecane (74585-40-3) + 5-(S-n-butylmercapto)undecane (74585-41-4)

Guidance literature:

With n-butyllithium; In diethyl ether; hexane; at 25 ℃; for 4h;

DOI:10.1021/ja00530a043

Reference yield: 69.0%

2-heptylthiobenzothiazole (15647-75-3) → 2-butyl-benzothiazole (54798-95-7) + heptanethiol (1639-09-4)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 1h;

upstream raw materials:

heptanal

diethyl ether

heptylsulfanyl cyanate

ethylmagnesium bromide

Downstream raw materials:

diheptyldisulfide

heptyl 2,4,6-triisopropylthiobenzoate

C₂₀H₂₅NOSSe

(2-Chlor-ethyl)-heptyl-sulfid

Refernces

• 1、 Mehdid, Mohammed Amine,Djafri, Ayada,Roussel, Christian,Andreoli, Federico. "3-(2-aminophenyl)-4-methyl-1,3-thiazole-2(3H)-thione as an ecofriendly sulphur transfer agent to prepare alkanethiols in high yield and high purity". experimental part. p. 4634 - 4643. Retrieved 2010/04/06.
• 2、 Zheng, Tu-Cai,Burkart, Maureen,Richardson, David E.. "A general and mild synthesis of thioesters and thiols from halides". . p. 603 - 606. Retrieved 2007/10/03.