6-methylheptyl 3-sulfanylpropanoate

• ChemBase ID: 109816
• Molecular Formular: C11H22O2S
• Molecular Mass: 218.35618
• Monoisotopic Mass: 218.13405094
• SMILES: CC(C)CCCCCOC(=O)CCS
• Canonical SMILES: SCCC(=O)OCCCCCC(C)C
• InChI: InChI=1S/C11H22O2S/c1-10(2)6-4-3-5-8-13-11(12)7-9-14/h10,14H,3-9H2,1-2H3
• InChIKey: ZHUWXKIPGGZNJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylheptyl 3-sulfanylpropanoate
• IUPAC Traditional name: 6-methylheptyl 3-sulfanylpropanoate
• Synonyms: ISOOCTYL 3-MERCAPTOPROPIONATE; Isooctyl 3-mercaptopropionate; 3-巯基丙酸异辛酯

Database IDs

• CAS Number: 30374-01-7
• EC Number: 250-157-6
• MDL Number: MFCD00046846
• PubChem SID: 162095283; 24879593
• PubChem CID: 104386

CALCULATED PROPERTIES

• Acid pKa: 10.111909
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5382967
• LogD (pH = 7.4): 3.537525
• Log P: 3.5383065
• Molar Refractivity: 62.0682 cm^3
• Polarizability: 24.808733 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109-112 °C/2 mmHg(lit.)
• Flash Point: -10 °C; 14 °F
• Density: 0.950 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.458(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 7/9-16-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: ≥99%
• Linear Formula: HS-CH2CH2COOC8H17

DETAILS

MP Biomedicals - 05212701

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 556912

Packaging
100 g in glass bottle
Application
Polymerization modifier: crosslinking agent, chain transfer agent