heptane-1-thiol

• ChemBase ID: 107105
• Molecular Formular: C7H16S
• Molecular Mass: 132.26694
• Monoisotopic Mass: 132.09727151
• SMILES: CCCCCCCS
• Canonical SMILES: CCCCCCCS
• InChI: InChI=1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
• InChIKey: VPIAKHNXCOTPAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptane-1-thiol
• IUPAC Traditional name: 1-heptanethiol
• Synonyms: n-HEPTYL MERCAPTAN; Heptyl mercaptan; Mercaptan C7; 1-Heptanethiol; n-Heptyl mercaptan; 1-庚硫醇

Database IDs

• CAS Number: 1639-09-4
• EC Number: 216-678-8
• MDL Number: MFCD00004911
• Beilstein Number: 1731687
• PubChem SID: 162094269; 24895515
• PubChem CID: 15422
• FEMA ID: 4259
• Flavis Number: 12.13

CALCULATED PROPERTIES

• Acid pKa: 10.200824
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.3903892
• LogD (pH = 7.4): 3.3897603
• Log P: 3.3903973
• Molar Refractivity: 41.9665 cm^3
• Polarizability: 16.707783 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -43.2°C; -43°C
• Boiling Point: 173-175°C; 173-176 °C/765 mmHg(lit.); 177°C
• Flash Point: 105.8 °F; 41 °C; 46°C(114°F)
• Density: 0.843 g/ml; 0.844 g/mL at 25 °C(lit.); 0.854
• Refractive Index: 1.4515; n20/D 1.452; n20/D 1.4520(lit.)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: MJ1400000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3336; UN3336
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-37
• Safety Statements: 23
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H335
• GHS Precautionary statements: P210-P241-P261-P303+P361+P353-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3336 3/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: CH3(CH2)6SH

DETAILS

MP Biomedicals - 05202565

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H4506

Packaging
25 g in glass bottle

Sigma Aldrich - W425900

Packaging
1 sample in glass bottle
100, 500 g in glass bottle