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| CAS Number | 78-59-1 |
| Catalog Number | AG003R4A(AGN-PC-0JK7N0) |
| Chemical Name | Isophorone |
| EC Number | 201-126-0 |
| FEMA Number | 3553 |
| IUPAC Name | 3,5,5-trimethylcyclohex-2-en-1-one |
| InChI | InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 |
| InChI Key | HJOVHMDZYOCNQW-UHFFFAOYSA-N |
| MDL Number | MFCD00001584 |
| Molecular Formula | C9H14O |
| Molecular Weight | 138.2069 |
| RTECS Number | GW7700000 |
| SMILES | CC1(C)CC(=CC(=O)C1)C |
| UN Number | 1993 |
| UNII | 2BR99VR6WA |
| Synonyms | diisophorone,
isophorone,
ISOPHORONE,
78-59-1,
Isoacetophorone,
3,5,5-Trimethylcyclohex-2-en-1-one,
Isoforone,
Isoforon,
Izoforon,
Isooctopherone,
3,5,5-Trimethyl-2-cyclohexen-1-one,
3,5,5-Trimethylcyclohex-2-enone,
alpha-Isophorone,
2-Cyclohexen-1-one, 3,5,5-trimethyl-,
1,1,3-Trimethyl-3-cyclohexene-5-one,
Isophoron,
3,5,5-Trimethyl-2-cyclohexenone,
3,5,5-Trimethyl-2-cyclohexen-1-on,
.alpha.-Isophoron,
Izoforon [Polish],
Isophorone, 97%,
NCI-C55618,
Isoforone [Italian],
Caswell No. 506,
UNII-2BR99VR6WA,
3,5,5-Trimetil-2-cicloesen-1-one,
.alpha.-Isophorone,
NSC 403657,
FEMA No. 3553,
CCRIS 1353,
HSDB 619,
ISOPHORONE, REAG,
EINECS 201-126-0,
EPA Pesticide Chemical Code 047401,
3,5,5-Trimethyl-2-cyclohexene-1-one,
BRN 1280721,
2BR99VR6WA,
3,5,5-Trimethylcyclohexenone,
AI3-00046,
3,5,5-Trimethylcyclohexen one,
CHEBI:34800,
3,5,5-Trimetil-2-cicloesen-1-one [Italian],
NSC4881,
HJOVHMDZYOCNQW-UHFFFAOYSA-N,
3,5,5-Trimethylcyclohexen-2-one-1,
MFCD00001584,
3,5,5-Trimethyl-2-cyclohexen-1-on [German, Dutch],
1,5,5-Trimethyl-1-cyclohexen-3-one,
3,3,5-Trimethyl-2-cyclohexen-1-one,
DSSTox_CID_759,
DSSTox_RID_75774,
DSSTox_GSID_20759,
3,5-Trimethyl-2-cyclohexenone,
3,5-Trimetil-2-cicloesen-1-one,
3,5-Trimethyl-2-cyclohexen-1-one,
1,3-Trimethyl-3-cyclohexene-5-one,
3,5-Trimethyl-2-cyclohexene-1-one,
WLN: L6V BUTJ C1 D1 D1,
2-Cyclohexen-1-one,5,5-trimethyl-,
CAS-78-59-1,
3,5-Trimethyl-2-cyclohexen-1-on (GERMAN, DUTCH),
a-Isophorone,
alpha -isophoron,
alpha -isophorone,
nchem.180-comp3,
ACMC-209pep,
Isophorone Reagent Grade,
AC1L1MRJ,
AC1Q2HBB,
AC1Q2HBC,
EC 201-126-0,
SCHEMBL22522,
Isophorone, >=97%, FG,
4-07-00-00165 (Beilstein Handbook Reference),
KSC377I8H,
BIDD:ER0627,
Isophorone, analytical standard,
CHEMBL1882894,
DTXSID8020759,
CTK2H7483,
FEMA 3553,
KS-00000VXG,
NSC-4881,
Tox21_202312,
Tox21_300050,
ANW-37199,
BBL027346,
NSC403657,
STK801792,
ZINC14822379,
3,5,5-trimethyl-1-cyclohex-2-enone,
AKOS000120392,
3,5,5-trimethylcyclohexa-2-en-1-one,
LS-1750,
MCULE-5564101474,
NSC-403657,
RL05042,
RTR-025123,
TRA0010206,
3,3,5-trimethyl-cyclohex-5-en-1-one,
3,5,5-trimethyl-cyclohex-2-en-1-one,
1,1, 3-Trimethyl-3-cyclohexene-5-one,
3,5, 5-Trimethyl-2-cyclohexene-1-one,
NCGC00164006-01,
NCGC00164006-02,
NCGC00164006-03,
NCGC00254115-01,
NCGC00259861-01,
3,3,5-trimethyl-cyclohex-5 -en-1-one,
AC-10580,
AN-42106,
CJ-14631,
K387,
SC-74911,
Isophorone, Vetec(TM) reagent grade, 97%,
TR-025123,
CS-0015924,
FT-0627443,
I0151,
ST50330654,
C14743,
A839454,
I14-2746,
W-104274,
F0001-2053,
InChI=1/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H,
Diisophorone,
Isoforona,
IPH (CHRIS Code),
C9H14O,
CID6544,
3,5,5-Trimethylcyclohex-2-enon,
C9-H14-O,
Isophorone, 98% - 25ML 25ml,
NA8027,
Isophorone 98% for synthesis 500ml,
3,5,5-Trimethyl-2-cyclo-hexen-1-one,
2-ciclohexen-1-ona, 3,5,5-trimetil-,
3,5,5 - trimethylcyclohex - 2 - enone,
C005940,
Isophorone (100 - <lt/> 1,000 microg/ml) in methanol,
2-CYCLOHEXEN-1-ONE, 3,5,5-TRIMETHYL-2-ETHOXY-3,4-DI-HYDRO-2-PYRAN,
|
| Complexity | 187 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 138.104g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 138.21g/mol |
| Monoisotopic Mass | 138.104g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 17.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
| Symbol: | |
| Hazard Class | 9 |
| Hazard statements | H302+H312-H319-H335-H351 |
| Packing Group | Ⅲ |
| Precautionary statements | P280-P301+P312+P330-P302+P352+P312-P305+P351+P338 |
| UN Code | UN 3082 |
| Chemical Name: | Batch Number: | |
| Chemical Structure: | CAS Registry No: | |
| Product ID: | ||
| Manufacture Date: | ||
| Storage Temperature: | ||
| Formula: | ||
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| Test: | Result: |

