Mrv1652309272007292D          

 11 10  0  0  0  0            999 V2000
10001.371210000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.656010000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.940610000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.226310000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.511710000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.797410000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.511710001.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.086410000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.799510000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.514710000.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.371210001.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4838

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CCC\C(C)=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+

> <INCHI_KEY>
GLZPCOQZEFWAFX-JXMROGBWSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.665728417645045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3,7-dimethylocta-2,6-dien-1-ol

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.5023832959999996

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.330024218725743

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170474067293595

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
51.1821

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
geraniol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4838

> <NAME>
beta-Geraniol

> <CAS>
106-24-1

> <SYNONYMS>
(2E)-3,7-Dimethyl-2,6-octadien-1-ol; (2E)-3,7-Dimethylocta-2,6-dien-1-ol; (E)-3,7-Dimethyl-2,6-octadien-1-ol; (E)-Geraniol; (E)-Nerol; 2-trans-3,7-Dimethyl-2,6-octadien-1-ol; 2-trans-3,7-Dimethyl-2,6-octadiene-1-ol; 2E-Geraniol; 3,7-Dimethyl-(2E)-2,6-Octadien-1-ol; 3,7-Dimethyl-(E)-2,6-Octadien-1-ol; 3,7-Dimethyl-trans-2,6-Octadien-1-ol; b-Geraniol; FEMA 2507; Geraniol; Geranyl alcohol; Lemonol; trans-2,6-Dimethyl-2,6-octadien-8-ol; trans-3,7-Dimethy- octa-2,6-dien-1-ol; trans-3,7-Dimethyl-2,6-octadien-1-ol; trans-Geraniol; β-Geraniol

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

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