Mrv0541 02241215152D          

 14 13  0  0  0  0            999 V2000
    2.1436    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4837

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CCC\C(C)=C/COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-

> <INCHI_KEY>
HIGQPQRQIQDZMP-FLIBITNWSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.65733263908416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dien-1-yl acetate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
2.9435087063333336

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004434726067085

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.333600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neryl acetate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4837

> <NAME>
Geranyl acetate

> <CAS>
105-87-3

> <SYNONYMS>
(2E)-3,7-Dimethyl-2,6-octadienyl acetate; (2E)-3,7-dimethylocta-2,6-dien-1-yl acetate; (E)-3,7-Dimethyl-2,6-octadien-1-yl acetate; (Z)-3,7-Dimethyl-2,6-octadienyl acetate; 1,6-Octadiene, 7-methyl-3-methylene-, acetylated; 1-Octanol, 3,7-dimethyl-, 1-acetate, tetradehydro deriv.; 1-Octanol, 3,7-dimethyl-, acetate, tetradehydro deriv.; 2,6-Dimethyl-2,6-octadiene-8-yl acetate; 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate; 3,7-Dimethyl-1-acetate(2E)-2,6-Octadien-1-ol; 3,7-Dimethyl-1-acetate(2Z)-2,6-Octadien-1-ol; 3,7-Dimethyl-2,6-octadien-1-ol acetate; 3,7-Dimethyl-acetate(2E)-2,6-Octadien-1-ol; 3,7-Dimethyl-acetate(2Z)-2,6-Octadien-1-ol; 3,7-Dimethyl-acetate(E)-2,6-Octadien-1-ol; 3,7-Dimethyl-acetatetrans-2,6-Octadien-1-ol; 3,7-Dimethyloctyl acetate, tetradehydro derivative; Acetic acid, geraniol ester; Acetic acid, geranyl ester; cis-3,7-Dimethyl-2,6-octadien-1-ol acetate; cis-3,7-Dimethyl-2,6-octadien-1-yl acetate; cis-3,7-Dimethyl-2,6-octadien-1-yl ethanoate; cis-Geranyl acetate; FEMA 2509; Geranyl acetate a; Geranyl acetic acid; Geranyl ethanoate; Meraneine; Nerol acetate (6CI); Neryl ethanoate; trans-2,6-Dimethyl-2,6-octadien-8-yl ethanoate; trans-3,7-Dimethyl-2,6-octadien-1-yl acetate; trans-3,7-Dimethyl-2,6-octadien-1-yl ethanoate; trans-3,7-Dimethyl-2,6-octadienyl acetate; Trans-geraniol acetate; Trans-geranyl acetate

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Natural Compound

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