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| CAS Number | 499-44-5 |
| Catalog Number | AG003QXP(AGN-PC-0OB48J) |
| Chemical Name | Hinokitiol |
| EC Number | 207-880-7 |
| IUPAC Name | 2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one |
| InChI | InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12) |
| InChI Key | FUWUEFKEXZQKKA-UHFFFAOYSA-N |
| MDL Number | MFCD00040180 |
| Molecular Formula | C10H12O2 |
| Molecular Weight | 164.2011 |
| NSC Number | 18804 |
| SMILES | OC=1C(C=CC=C(C1)C(C)C)=O |
| UNII | U5335D6EBI |
| Synonyms | 2-hydroxy-4-isopropyl- 2,4,6-cycloheptatriene-1-one,
4-isopropyltropolone,
beta-thujaplicin,
beta-thujaplicin, sodium salt,
hinokitiol,
hinokitiol,
beta-Thujaplicin,
499-44-5,
4-Isopropyltropolone,
Hinokitol,
beta-Thujaplicine,
THUJAPLICIN, BETA,
Tropolone, 4-isopropyl-,
beta-Isopropyltropolon,
2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one,
Isopropyltropolone,
.beta.-Thujaplicin,
beta-Isopropyltropolone,
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-,
.beta.-Isopropyltropolon,
UNII-U5335D6EBI,
NSC 18804,
.beta.-Thujaplicine,
2-Hydroxy-4-isopropylcyclohepta-2,4,6-trien-1-one,
2-hydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one,
NSC18804,
EINECS 207-880-7,
BRN 2045206,
CHEMBL48310,
AI3-28398,
MLS001048906,
Hinokitiol 4-Isopropyltropolone,
U5335D6EBI,
2-Hydroxy-4-(1-methylethyl)-2,4,6-cycloheptatrien-1-one,
2-Hydroxy-4-isopropyl-2,4,6-cyclohepta-2,4,6-trien-1-one,
CHEBI:10447,
FUWUEFKEXZQKKA-UHFFFAOYSA-N,
2-hydroxy-4-isopropyl- 2,4,6-cycloheptatriene-1-one,
SMR000387099,
2,4,6-CYCLOHEPTATRIEN-1-ONE, 2-HYDROXY-4-ISOPROPYL-,
2-hydroxy-6-isopropyl-cyclohepta-2,4,6-trien-1-one,
2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one,
2,4,6-Cycloheptatrien-1-one,2-hydroxy-4-(1-methylethyl)-,
ss-Thujaplicine,
b-Thujaplicin,
beta -thujaplicin,
beta -thujaplicine,
6-Isopropyl-tropolon,
Thujaplicin, .beta.,
4-isopropyl tropolone,
4-isopropyl-tropolone,
beta -isopropyltropolon,
PubChem11045,
beta-Thujaplicin, 99%,
AC1L1GBH,
AC1Q6BWK,
4(6)-Isopropyltropolone,
NCIMech_000141,
cid_3611,
BSPBio_001025,
KBioGR_000365,
KBioSS_000365,
4-08-00-00488 (Beilstein Handbook Reference),
BIDD:ER0491,
SCHEMBL158795,
SPECTRUM1505160,
DTXSID6043911,
BDBM79632,
CTK4J1829,
FUWUEFKEXZQKKA-UHFFFAOYSA-,
KBio2_000365,
KBio2_002933,
KBio2_005501,
KBio3_000709,
KBio3_000710,
WLN: L7VJ BQ DY1&1,
Bio2_000343,
Bio2_000823,
HMS1362C07,
HMS1792C07,
HMS1990C07,
HMS2269D23,
HMS3403C07,
HY-B2230,
AN-612,
ANW-41605,
BBL036671,
BDBM50330794,
CCG-35378,
CH-502,
CT-820,
MFCD00040180,
NSC-18804,
ZINC95911093,
AKOS015895184,
CS-7724,
KS-5297,
RP22711,
IDI1_002098,
QTL1_000044,
NCGC00094565-01,
NCGC00094565-02,
NCGC00094565-03,
NCGC00094565-04,
NCGC00179338-01,
AK687750,
LS-56183,
NCI60_001565,
TL8003315,
TR-030623,
FT-0603426,
V0549,
C09904,
D04876,
K-9254,
beta-Thujaplicin, SAJ special grade, >=99.0%,
2-Hydroxy-4-isopropyl-2,6-cycloheptatrien-1-one,
2-Hydroxy-4-isopropyl-cyclohepta-2,4,6-trienone,
2-Hydroxy-6-isopropyl-2,4,6-cycloheptene-1-one,
499H445,
SR-01000737397,
2,6-Cycloheptatrien-1-one, 2-hydroxy-4-isopropyl-,
2-hydroxy-4-isopropyl-cyclohepta2,4,6-trien-1-one,
I06-0312,
J-521461,
SR-01000737397-2,
2-Hydroxy-4-isopropyl-2,4, 6-cycloheptatrien-1-one,
2-Hydroxy-4-isopropyl-cyclohepta-2,4,6-trien-1-one,
BRD-K37691127-001-02-2,
2-hydroxy-6-propan-2-yl-1-cyclohepta-2,4,6-trienone,
2-oxidanyl-6-propan-2-yl-cyclohepta-2,4,6-trien-1-one,
Z2671848059,
2,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-,
(2E,4Z,6Z)-2-hydroxy-4-isopropylcyclohepta-2,4,6-trienone,
2-Hydroxy-4(6)-(1-methylethyl)-2,4,6-cycloheptatrien-1-one, 9CI,
InChI=1/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12),
|A-Thujaplicin,
alpha-Thujaplicin,
-thujaplicin,
?-Thujaplicin,
|A-thujaplici,
D0H4YW,
beta-thujaplicin, sodium salt,
C10H12O2,
CID3611,
AR-1E2418,
C10-H12-O2,
H0142,
C009479,
2- hydroxy- 4- isopropyl- 2, 4, 6- cyclohepta- 2, 4, 6- trien- 1- one,
518-90-1,
|
| Complexity | 280 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 164.084g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 164.204g/mol |
| Monoisotopic Mass | 164.084g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
| Symbol: | |
| Hazard Class | |
| Hazard statements | H302 |
| Packing Group | |
| Precautionary statements | P264-P270-P301+P312+P330-P501 |
| UN Code |
| Chemical Name: | Batch Number: | |
| Chemical Structure: | CAS Registry No: | |
| Product ID: | ||
| Manufacture Date: | ||
| Storage Temperature: | ||
| Formula: | ||
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