|
|
|
ChemSpider ID: |
83962
|
|
Empirical Formula: |
C12H20O2
|
|
Molecular Weight: |
196.286
|
|
Nominal Mass: |
196
Da
|
|
Average Mass: |
196.286
Da
|
|
Monoisotopic Mass: |
196.14633
Da
|
|
|
|
Systematic Name: |
[(1S,2R,4S)-1,7,7-trimethylnorbornan-2-yl] acetate
|
|
SMILES: |
O=C(O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)C
|
|
InChI: |
InChI=1/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1
|
|
InChIKey: |
KGEKLUUHTZCSIP-HOSYDEDBBJ
|
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
| (-)-Bornyl acetate |
| (?)-Bornyl Acetate |
| (1S,2R,4S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate |
| 200-964-4[EINECS] |
| 227-101-4[EINECS] |
| 5655-61-8[RN] |
| 76-49-3[RN] |
| Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, acetate, (1S,2R,4S)- |
| Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, acetate, endo- |
| Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, (1S-endo)- |
| Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, endo- |
| Borneol Acetate |
| Borneyl Acetate |
| BORNYL ACETATE |
| Bornyl Acetic ester |
| Bornyl ethanoate |
| dl-Bornyl Acetate |
| endo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl acetate |
| endo-2-Camphanyl ethanoate |
| endo-bornyl acetate |
| l-Bornyl acetate |
| Borneol, acetate, (1S,2R,4S)-(-)- |
| L-Born-2-yl acetate |
Show Edit Synonym Window
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
| FEMA No. 2159 |
| AI3-00665 |
| NSC 407158 |
| ZINC00388663 |
Show Edit Synonym Window
|
LogP: |
ACD/LogP:
3.60
XLogP:
3.50
|
# of Rule of 5 Violations: |
0
|
|
ACD/LogD (pH 5.5): |
3.6
|
ACD/LogD (pH 7.4): |
3.6
|
|
ACD/BCF (pH 5.5): |
321.98
|
ACD/BCF (pH 7.4): |
321.98
|
|
ACD/KOC (pH 5.5): |
2171.25
|
ACD/KOC (pH 7.4): |
2171.25
|
|
#H bond acceptors: |
2
|
#H bond donors: |
0
|
|
#Freely Rotating Bonds: |
2
|
Polar Surface Area: |
26.3
Å2
|
|
Index of Refraction: |
1.48
|
Molar Refractivity: |
55.34
cm3
|
|
Molar Volume: |
194.7
cm3
|
Polarizability: |
21.94
10-24cm3
|
|
Surface Tension: |
32.6
dyne/cm
|
Density: |
1
g/cm3
|
|
Flash Point: |
84.4
°C
|
Enthalpy of Vaporization: |
46
kJ/mol
|
|
Boiling Point: |
223.5
°C at 760 mmHg
|
Vapour Pressure: |
0.0959
mmHg at 25°C
|
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 0, 0, 19, 0, 1, 0, 0, 2, 1, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.05 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.03 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
|