2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate

• ChemBase ID: 146115
• Molecular Formular: C14H24O2
• Molecular Mass: 224.33916
• Monoisotopic Mass: 224.17763001
• SMILES: CCCC(=O)OC(C)(C)C1CCC(=CC1)C
• Canonical SMILES: CCCC(=O)OC(C1CCC(=CC1)C)(C)C
• InChI: InChI=1S/C14H24O2/c1-5-6-13(15)16-14(3,4)12-9-7-11(2)8-10-12/h7,12H,5-6,8-10H2,1-4H3
• InChIKey: LWKWNIYBQLKBMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate
• IUPAC Traditional name: 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate
• Synonyms: Terpinyl butyrate, mixture of isomers

Database IDs

• CAS Number: 2153-28-8
• EC Number: 218-445-6
• MDL Number: MFCD00083087
• PubChem SID: 162240314; 24901448
• PubChem CID: 578423
• FEMA ID: 3049
• Council of Europe Number: 278
• Flavis Number: 9.052

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7605274
• LogD (pH = 7.4): 3.7605274
• Log P: 3.7605274
• Molar Refractivity: 66.8413 cm^3
• Polarizability: 26.312052 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 244 °C(lit.)
• Density: 0.938 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4650(lit.)
• Optical Rotation: [α]20/D -9.0°, neat
• Organoleptic: apple

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C14H24O2

DETAILS

Sigma Aldrich - W304905

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum