3,7-dimethyloct-7-en-1-yl acetate

• ChemBase ID: 111192
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: CC(CCCC(=C)C)CCOC(=O)C
• Canonical SMILES: CC(CCOC(=O)C)CCCC(=C)C
• InChI: InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h11H,1,5-9H2,2-4H3
• InChIKey: WNXJCQNXNOOMDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyloct-7-en-1-yl acetate
• IUPAC Traditional name: 3,7-dimethyloct-7-en-1-yl acetate
• Synonyms: RHODINYL ACETATE; Rhodinyl acetate; 乙酸玫瑰酯

Database IDs

• CAS Number: 141-11-7
• EC Number: 205-458-7
• MDL Number: MFCD00048218
• PubChem SID: 162097027; 24901431
• PubChem CID: 8833
• FEMA ID: 2981
• Council of Europe Number: 223c
• Flavis Number: 9.033

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2511144
• LogD (pH = 7.4): 3.2511144
• Log P: 3.2511144
• Molar Refractivity: 58.5651 cm^3
• Polarizability: 23.35703 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 237 °C(lit.)
• Flash Point: 114.8 °F; 46 °C
• Density: 0.896 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4540(lit.)
• Organoleptic: berry; honey; floral

Safety Information

• RTECS: RH3425000
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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 3

Product Information

• Empirical Formula (Hill Notation): C12H22O2

DETAILS

MP Biomedicals - 05218114

MP Biomedicals Rare Chemical collection