New Database Available - Released on 29/09/2026.
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molecules
Showing 1 to 30 of 763 results
 
Name
Mixture
Reference
Name
CAS
Mixture
CID
InChIKey
SMILES
Amyl Acetate 628-63-7 Monomolecular 12348 PGMYKACGEOXYJE-UHFFFAOYSA-N CCCCCOC(=O)C
1-Octen-3-Ol 3391-86-4 Sum of Isomers 18827 VSMOENVRRABVKN-UHFFFAOYSA-N CCCCCC(C=C)O
3-Octanone 106-68-3 Monomolecular 246728 RHLVCLIPMVJYKS-UHFFFAOYSA-N CCCCCC(=O)CC
6-Methyl-5-hepten-2-one 110-93-0 Monomolecular 9862 UHEPJGULSIKKTP-UHFFFAOYSA-N CC(=CCCC(=O)C)C
Isoamyl Acetate 123-92-2 Monomolecular 31276 MLFHJEHSLIIPHL-UHFFFAOYSA-N CC(C)CCOC(=O)C
Heptanal 111-71-7 Monomolecular 8130 FXHGMKSSBGDXIY-UHFFFAOYSA-N CCCCCCC=O
1-Hepten-3-OL 4938-52-7 Sum of Isomers 21057 PZKFYTOLVRCMOA-UHFFFAOYSA-N CCCCC(C=C)O
1-Hexen-3-Ol 4798-44-1 Sum of Isomers 20928 BVOSSZSHBZQJOI-UHFFFAOYSA-N CCCC(C=C)O
1-Hexanol 111-27-3 Monomolecular 8103 ZSIAUFGUXNUGDI-UHFFFAOYSA-N CCCCCCO
Ethyl butyrate 105-54-4 Monomolecular 7762 OBNCKNCVKJNDBV-UHFFFAOYSA-N CCCC(=O)OCC
trans-2-Hexenal 6728-26-3 Monomolecular 5281168 MBDOYVRWFFCFHM-SNAWJCMRSA-N CCC/C=C/C=O
2-Hexen-1-ol, (2Z)- 928-94-9 Monomolecular 5324489 ZCHHRLHTBGRGOT-PLNGDYQASA-N CCC/C=C\CO
Isobutyl Acetate 110-19-0 Monomolecular 8038 GJRQTCIYDGXPES-UHFFFAOYSA-N CC(C)COC(=O)C
Hexanal 66-25-1 Monomolecular 6184 JARKCYVAAOWBJS-UHFFFAOYSA-N CCCCCC=O
2-Heptanone 110-43-0 Monomolecular 8051 CATSNJVOTSVZJV-UHFFFAOYSA-N CCCCCC(=O)C
2-Nonanone 821-55-6 Monomolecular 13187 VKCYHJWLYTUGCC-UHFFFAOYSA-N CCCCCCCC(=O)C
Butanedione 431-03-8 Monomolecular 650 QSJXEFYPDANLFS-UHFFFAOYSA-N CC(=O)C(=O)C
Isoamyl Alcohol 123-51-3 Monomolecular 31260 PHTQWCKDNZKARW-UHFFFAOYSA-N CC(C)CCO
1-Pentanol 71-41-0 Monomolecular 6276 AMQJEAYHLZJPGS-UHFFFAOYSA-N CCCCCO
Propyl Acetate 109-60-4 Monomolecular 7997 YKYONYBAUNKHLG-UHFFFAOYSA-N CCCOC(=O)C
2-Acetylthiophene 88-15-3 Monomolecular 6920 WYJOVVXUZNRJQY-UHFFFAOYSA-N CC(=O)C1=CC=CS1
3-Hexenol 928-96-1 Monomolecular 5281167 UFLHIIWVXFIJGU-ARJAWSKDSA-N CC/C=C\CCO
Ethyl Propionate 105-37-3 Monomolecular 7749 FKRCODPIKNYEAC-UHFFFAOYSA-N CCC(=O)OCC
4,5-Dimethylthiazole 3581-91-7 Monomolecular 62510 UWSONZCNXUSTKW-UHFFFAOYSA-N CC1=C(SC=N1)C
Butyric Acid 107-92-6 Monomolecular 264 FERIUCNNQQJTOY-UHFFFAOYSA-N CCCC(=O)O
2-Acetylpyridine 1122-62-9 Monomolecular 14286 AJKVQEKCUACUMD-UHFFFAOYSA-N CC(=O)C1=CC=CC=N1
(2E)-3-Methyl-2-hexenoic acid 27960-21-0 Monomolecular 6443739 NTWSIWWJPQHFTO-AATRIKPKSA-N CCC/C(=C/C(=O)O)/C
1-Butanol 71-36-3 Monomolecular 263 LRHPLDYGYMQRHN-UHFFFAOYSA-N CCCCO
O-Cresol 95-48-7 Monomolecular 335 QWVGKYWNOKOFNN-UHFFFAOYSA-N CC1=CC=CC=C1O
4-Methylthiazole 693-95-8 Monomolecular 12748 QMHIMXFNBOYPND-UHFFFAOYSA-N CC1=CSC=N1
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