(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl prop-2-enoate

• ChemBase ID: 145348
• Molecular Formular: C13H20O2
• Molecular Mass: 208.2967
• Monoisotopic Mass: 208.14632988
• SMILES: C[C@]12CC[C@H](C1(C)C)C[C@@H]2OC(=O)C=C
• Canonical SMILES: C=CC(=O)O[C@H]1C[C@H]2C([C@]1(C)CC2)(C)C
• InChI: InChI=1S/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3/t9-,10-,13+/m0/s1
• InChIKey: PSGCQDPCAWOCSH-OUJBWJOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl prop-2-enoate
• IUPAC Traditional name: (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl prop-2-enoate
• Synonyms: IBA; Acrylic acid isobornyl ester; Isobornyl acrylate; 丙烯酸异冰片酯; 异冰片基丙烯酸酯

Database IDs

• CAS Number: 5888-33-5
• EC Number: 227-561-6
• MDL Number: MFCD00080424
• PubChem SID: 162239554; 24864425
• PubChem CID: 904858

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4202096
• LogD (pH = 7.4): 3.4202096
• Log P: 3.4202096
• Molar Refractivity: 59.1135 cm^3
• Polarizability: 23.737547 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-121 °C/15 mmHg(lit.)
• Flash Point: 206.6 °F; 97 °C
• Density: 0.986 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.476(lit.)

Safety Information

• RTECS: UD3940000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38-51/53
• Safety Statements: 26-28-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Grade: technical grade
• Contains: 200 ppm monomethyl ether hydroquinone as inhibitor
• Empirical Formula (Hill Notation): C13H20O2

DETAILS

Sigma Aldrich - 392103

Packaging
1 L in poly bottle
100, 500 mL in poly bottle