2-isocyanato-2,4,4-trimethylpentane

• ChemBase ID: 148197
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: CC(C)(C)CC(C)(C)N=C=O
• Canonical SMILES: O=C=NC(CC(C)(C)C)(C)C
• InChI: InChI=1S/C9H17NO/c1-8(2,3)6-9(4,5)10-7-11/h6H2,1-5H3
• InChIKey: XOHBENIMDRFUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-2,4,4-trimethylpentane
• IUPAC Traditional name: 2-isocyanato-2,4,4-trimethylpentane
• Synonyms: tert-Octyl isocyanate; 1,1,3,3-Tetramethylbutyl isocyanate; 2,4,4-Trimethyl-2-pentyl isocyanate; 叔辛基异氰酸酯; 1,1,3,3-四甲基丁基异氰酸酯; 叔辛基异氰酸酯

Database IDs

• CAS Number: 1611-57-0
• MDL Number: MFCD00209615
• PubChem SID: 162242374; 24866810
• PubChem CID: 407498

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5654974
• LogD (pH = 7.4): 2.5654974
• Log P: 2.5654974
• Molar Refractivity: 45.2925 cm^3
• Polarizability: 17.796871 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170-172 °C(lit.); 170-172°C
• Flash Point: 118.4 °F; 48 °C; 51°C(123°F)
• Density: 0.859; 0.859 g/mL at 25 °C(lit.)
• Refractive Index: 1.4260; n20/D 1.426(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 3080; UN3080
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; III
• Risk Statements: 10-20/21/22-36/37/38; 10-22-23-36/37/38-42
• Safety Statements: 16-23-26-36/37/39; 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H335; H330-H302-H315-H319-H335-H334-H226
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P304+P340-P309-P310; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3080 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: (CH3)3CCH2C(CH3)2NCO

DETAILS

Sigma Aldrich - 428345

Packaging
1 g in glass bottle