New Database Available - Released on 29/09/2026.
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molecules
Showing 61 to 90 of 763 results
 
Name
Mixture
Reference
Name
CAS
Mixture
CID
InChIKey
SMILES
Methyl Salicylate 119-36-8 Monomolecular 4133 OSWPMRLSEDHDFF-UHFFFAOYSA-N COC(=O)C1=CC=CC=C1O
Ethanol 64-17-5 Monomolecular 702 LFQSCWFLJHTTHZ-UHFFFAOYSA-N CCO
Acetone 67-64-1 Monomolecular 180 CSCPPACGZOOCGX-UHFFFAOYSA-N CC(=O)C
Methyl Benzoate 93-58-3 Monomolecular 7150 QPJVMBTYPHYUOC-UHFFFAOYSA-N COC(=O)C1=CC=CC=C1
Water 7732-18-5 Monomolecular 962 XLYOFNOQVPJJNP-UHFFFAOYSA-N O
P-Cresol 106-44-5 Monomolecular 2879 IWDCLRJOBJJRNH-UHFFFAOYSA-N CC1=CC=C(C=C1)O
2-Isobutylthiazole 18640-74-9 Monomolecular 62725 CMPVUVUNJQERIT-UHFFFAOYSA-N CC(C)CC1=NC=CS1
Citronellal 106-23-0 Sum of Isomers 7794 NEHNMFOYXAPHSD-UHFFFAOYSA-N CC(CCC=C(C)C)CC=O
Pyruvic Acid 127-17-3 Monomolecular 1060 LCTONWCANYUPML-UHFFFAOYSA-N CC(=O)C(=O)O
Cyclohexanone 108-94-1 Monomolecular 7967 JHIVVAPYMSGYDF-UHFFFAOYSA-N C1CCC(=O)CC1
Cadaverine 462-94-2 Monomolecular 273 VHRGRCVQAFMJIZ-UHFFFAOYSA-N C(CCN)CCN
Methyl Octanoate 111-11-5 Monomolecular 8091 JGHZJRVDZXSNKQ-UHFFFAOYSA-N CCCCCCCC(=O)OC
Palmitic Acid 57-10-3 Monomolecular 985 IPCSVZSSVZVIGE-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)O
Isovaleric Acid 503-74-2 Monomolecular 10430 GWYFCOCPABKNJV-UHFFFAOYSA-N CC(C)CC(=O)O
Acetic Acid 64-19-7 Monomolecular 176 QTBSBXVTEAMEQO-UHFFFAOYSA-N CC(=O)O
(+)-Fenchone 4695-62-9 Monomolecular 1201521 LHXDLQBQYFFVNW-XCBNKYQSSA-N C[C@]12CC[C@H](C1)C(C2=O)(C)C
Carvone, (+)- 2244-16-8 Monomolecular 16724 ULDHMXUKGWMISQ-VIFPVBQESA-N CC1=CC[C@@H](CC1=O)C(=C)C
Putrescine 110-60-1 Monomolecular 1045 KIDHWZJUCRJVML-UHFFFAOYSA-N C(CCN)CN
Nonanal 124-19-6 Monomolecular 31289 GYHFUZHODSMOHU-UHFFFAOYSA-N CCCCCCCCC=O
2-Propylphenol 644-35-9 Monomolecular 12570 LCHYEKKJCUJAKN-UHFFFAOYSA-N CCCC1=CC=CC=C1O
(-)-Fenchone 7787-20-4 Monomolecular 82229 LHXDLQBQYFFVNW-OIBJUYFYSA-N C[C@@]12CC[C@@H](C1)C(C2=O)(C)C
Heptane 142-82-5 Monomolecular 8900 IMNFDUFMRHMDMM-UHFFFAOYSA-N CCCCCCC
4-Ethylphenol 123-07-9 Monomolecular 31242 HXDOZKJGKXYMEW-UHFFFAOYSA-N CCC1=CC=C(C=C1)O
Linalool, oxide 1365-19-1 Sum of Isomers 22310 BRHDDEIRQPDPMG-UHFFFAOYSA-N CC1(CCC(O1)C(C)(C)O)C=C
Methanol 67-56-1 Monomolecular 887 OKKJLVBELUTLKV-UHFFFAOYSA-N CO
1-Ethyl-2-Methylbenzene 611-14-3 Monomolecular 11903 HYFLWBNQFMXCPA-UHFFFAOYSA-N CCC1=CC=CC=C1C
Nonanoic Acid 112-05-0 Monomolecular 8158 FBUKVWPVBMHYJY-UHFFFAOYSA-N CCCCCCCCC(=O)O
Decanoic Acid 334-48-5 Monomolecular 2969 GHVNFZFCNZKVNT-UHFFFAOYSA-N CCCCCCCCCC(=O)O
1-Chlorododecane 112-52-7 Monomolecular 8192 YAYNEUUHHLGGAH-UHFFFAOYSA-N CCCCCCCCCCCCCl
Octanoic Acid 124-07-2 Monomolecular 379 WWZKQHOCKIZLMA-UHFFFAOYSA-N CCCCCCCC(=O)O
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