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| CAS No.: | 3915-83-1 |
|---|---|
| Name: | FEMA 2778 |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C15H26 O2 |
| Molecular Weight: | 238.37 |
| Synonyms: | Butanoicacid, 3-methyl-, (2Z)-3,7-dimethyl-2,6-octadienyl ester (9CI); Butanoic acid,3-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (Z)-; Isovaleric acid,3,7-dimethyl-2,6-octadienyl ester, (Z)- (8CI); 2,6-Octadien-1-ol,3,7-dimethyl-, isovalerate, (Z)- (8CI); Isovaleric acid neryl ester; Nerolisovalerate; Neryl 3-methylbutanoate; Neryl 3-methylbutyrate; Neryl isovalerate |
| Density: | 0.893g/cm3 |
| Boiling Point: | 312.1°Cat760mmHg |
| Flash Point: | 97.5°C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS. |
| PSA: | 26.30000 |
| LogP: | 4.26840 |
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Chemistry
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
Toxicity Data With Reference
| 1. | skn-rbt 500 mg/24H MOD | FCTXAV Food and Cosmetics Toxicology. 14 (1976),815. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
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.
Specification
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 .