FEMA 2778

Molecule structure of Neryl isovalerianate (CAS NO.3915-83-1):

IUPAC Name: [(2E)-3,7-Dimethylocta-2,6-dienyl] 3-methylbutanoate 
Molecular Weight: 238.36574 g/mol
Molecular Formula: C₁₅H₂₆O₂ 
Density: 0.893 g/cm³ 
Boiling Point: 312.1 °C at 760 mmHg 
Flash Point: 97.5 °C
Index of Refraction: 1.459
Molar Refractivity: 73.07 cm³
Molar Volume: 266.8 cm³
Polarizability: 28.96×10^-24 cm³
Surface Tension: 28.7 dyne/cm 
Enthalpy of Vaporization: 55.31 kJ/mol
Vapour Pressure: 0.00054 mmHg at 25 °C 
XLogP3-AA: 4.7
H-Bond Acceptor: 2
Rotatable Bond Count: 8
Exact Mass: 238.19328
MonoIsotopic Mass: 238.19328
Topological Polar Surface Area: 26.3
Heavy Atom Count: 17
Complexity: 281
Canonical SMILES: CC(C)CC(=O)OCC=C(C)CCC=C(C)C
Isomeric SMILES: CC(C)CC(=O)OC/C=C(\C)/CCC=C(C)C
InChI: InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9+
InChIKey: SOUKTGNMIRUIQN-NTEUORMPSA-N
EINECS: 223-478-4
Product Categories of Neryl isovalerianate (CAS NO.3915-83-1): Alphabetical Listings; Flavors and Fragrances; M-N

Reported in EPA TSCA Inventory.

Hazard Codes: Xi
Risk Statements: 36/37/38 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing.
WGK Germany: 2
RTECS: RG5927710
A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS.

 Neryl isovalerianate (CAS NO.3915-83-1) is also named as (Z)-Geranyl isovalerate ; 2,6-Octadien-1-ol, 3,7-dimethyl-, isovalerate, (Z)- ; 3,7-Dimethyl-2,6-octadien-1-yl isopentanoate, cis- ; 3,7-Dimethyl-2,6-octadienyl 3-methylbutanoate, (Z)- ; 3,7-Dimethyl-2,6-octadienyl 3-methylbutanoate, cis- ; 3,7-Dimethyl-2,6-octadienyl isovalerate, (Z)- ; 3,7-Dimethyl-2-cis-6-octadien-1-yl isovalerate ; Butanoic acid, 3-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (Z)- ; FEMA No. 2778 ; Isovaleric acid neryl ester ; Isovaleric acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)- ; Nerol isovalerate ; Neryl 3-methylbutanoate ; Neryl beta-methylbutyrate ; Neryl isovalerate .