10-(oxan-2-yloxy)dec-8-ynoic acid

• ChemBase ID: 140898
• Molecular Formular: C15H24O4
• Molecular Mass: 268.34866
• Monoisotopic Mass: 268.16745925
• SMILES: C1CCOC(C1)OCC#CCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCC#CCOC1CCCCO1
• InChI: InChI=1S/C15H24O4/c16-14(17)10-6-4-2-1-3-5-8-12-18-15-11-7-9-13-19-15/h15H,1-4,6-7,9-13H2,(H,16,17)
• InChIKey: DJSRWOJODMLFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(oxan-2-yloxy)dec-8-ynoic acid
• IUPAC Traditional name: 10-(oxan-2-yloxy)dec-8-ynoic acid
• Synonyms: 10-(2-Tetrahydropyranyloxy)-8-decynoic acid; 10-(2-四氢吡喃氧基)-8-癸炔酸

Database IDs

• CAS Number: 1053656-74-8
• MDL Number: MFCD10567044
• PubChem SID: 162235136
• PubChem CID: 53411762

CALCULATED PROPERTIES

• Acid pKa: 4.494632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3918216
• LogD (pH = 7.4): 0.62348276
• Log P: 3.4368
• Molar Refractivity: 73.3984 cm^3
• Polarizability: 28.448936 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.045 g/mL at 25 °C
• Refractive Index: n20/D 1.4843

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: 85%
• Empirical Formula (Hill Notation): C15H24O4

DETAILS

Sigma Aldrich - 694452

Packaging
250 mg in glass bottle