(+-)-nerolidyl acetate

Molecule structure of Nerolidyl acetate (CAS NO.56001-43-5):

IUPAC Name: [(3S,6Z)-3,7,11-Trimethyldodeca-1,6,10-trien-3-yl] acetate 
Molecular Weight: 264.40302 g/mol
Molecular Formula: C₁₇H₂₈O₂
Density: 0.897 g/cm³ 
Boiling Point: 334.6 °C at 760 mmHg 
Flash Point: 95.3 °C
Index of Refraction: 1.469
Molar Refractivity: 82.07 cm³
Molar Volume: 294.6 cm³
Polarizability: 32.53×10^-24 cm³
Surface Tension: 29 dyne/cm 
Enthalpy of Vaporization: 57.75 kJ/mol
Vapour Pressure: 0.000127 mmHg at 25 °C
XLogP3-AA: 5.2
H-Bond Acceptor: 2
Rotatable Bond Count: 9
Exact Mass: 264.20893
MonoIsotopic Mass: 264.20893
Topological Polar Surface Area: 26.3
Heavy Atom Count: 19
Complexity: 360
Defined Atom StereoCenter Count: 1
Defined Bond StereoCenter Count: 1
Covalently-Bonded Unit Count: 1
Canonical SMILES: CC(=CCCC(=CCCC(C)(C=C)OC(=O)C)C)C
Isomeric SMILES: CC(=CCC/C(=C\CC[C@@](C)(C=C)OC(=O)C)/C)C
InChI: InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12-/t17-/m1/s1
InChIKey: PRNJXUQTUSFYLV-MLRPBERTSA-N
EINECS of Nerolidyl acetate (CAS NO.56001-43-5): 259-941-2

Reported in EPA TSCA Inventory.

A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.

 Nerolidyl acetate (CAS NO.56001-43-5) is also named as (S-(Z))-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol, acetate ; 3,7,11-Trimethyl-1,6,10-dodecatrien-3-yl acetate ; (+-)-Nerolidyl acetate ; 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, 3-acetate, (3S,6Z)- ; 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, acetate, (3S,6Z)- .