(1R)-1-cyano-2,2-dimethylpropyl acetate

• ChemBase ID: 138561
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: CC(=O)O[C@@H](C#N)C(C)(C)C
• Canonical SMILES: N#C[C@@H](C(C)(C)C)OC(=O)C
• InChI: InChI=1S/C8H13NO2/c1-6(10)11-7(5-9)8(2,3)4/h7H,1-4H3/t7-/m0/s1
• InChIKey: GMXVZILJXCSLTG-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-cyano-2,2-dimethylpropyl acetate
• IUPAC Traditional name: (1R)-1-cyano-2,2-dimethylpropyl acetate
• Synonyms: (R)-1-Cyano-2,2-dimethyl-1-propyl acetate; (R)-(+)-2-Acetoxy-3,3-dimethylbutyronitrile; (R)-2-Acetoxy-3,3-dimethylbutyronitrile; (R)-乙酸-1-氰基-2,2-二甲基-1-丙酯; (R)-(+)-2-乙酰氧基-3,3-二甲基丁腈; (R)-2-乙酰氧基-3,3-二甲基丁腈

Database IDs

• CAS Number: 126567-38-2
• MDL Number: MFCD00191698
• Beilstein Number: 7110837
• PubChem SID: 162232815; 24845090
• PubChem CID: 14451573

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2927408
• LogD (pH = 7.4): 1.2927408
• Log P: 1.2927408
• Molar Refractivity: 40.3643 cm^3
• Polarizability: 16.09388 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 198 °C(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 0.953 g/mL at 20 °C(lit.); 0.953 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.416; n20/D 1.416(lit.)
• Optical Rotation: [α]20/D +106°, c = 5 in chloroform; [α]20/D +110±5°, c = 5% in chloroform

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3276 6.1/PG 2

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC); 99%
• Linear Formula: (CH3)3CCH(O2CCH3)CN
• Empirical Formula (Hill Notation): C8H13NO2

DETAILS

Sigma Aldrich - 00851

Application
Chiral building block