New Database Available - Released on 11/08/2026.
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molecules
Showing 61 to 90 of 627 results
 
Name
Mixture
Reference
Name
CAS
Mixture
CID
InChIKey
SMILES
2-Acetylpyridine 1122-62-9 Monomolecular 14286 AJKVQEKCUACUMD-UHFFFAOYSA-N CC(=O)C1=CC=CC=N1
2-Nonanone 821-55-6 Monomolecular 13187 VKCYHJWLYTUGCC-UHFFFAOYSA-N CCCCCCCC(=O)C
4,5-Dimethylthiazole 3581-91-7 Monomolecular 62510 UWSONZCNXUSTKW-UHFFFAOYSA-N CC1=C(SC=N1)C
trans-3-Hexen-1-ol 928-97-2 Monomolecular 5284503 UFLHIIWVXFIJGU-ONEGZZNKSA-N CC/C=C/CCO
2-Hexanol 626-93-7 Sum of Isomers 12297 QNVRIHYSUZMSGM-UHFFFAOYSA-N CCCCC(C)O
3-Hexanol 623-37-0 Sum of Isomers 12178 ZOCHHNOQQHDWHG-UHFFFAOYSA-N CCCC(CC)O
2-Hexen-1-ol, (2Z)- 928-94-9 Monomolecular 5324489 ZCHHRLHTBGRGOT-PLNGDYQASA-N CCC/C=C\CO
Hexanal 66-25-1 Monomolecular 6184 JARKCYVAAOWBJS-UHFFFAOYSA-N CCCCCC=O
Hexyl acetate 142-92-7 Monomolecular 8908 AOGQPLXWSUTHQB-UHFFFAOYSA-N CCCCCCOC(=O)C
2-Hexenyl acetate, (2E)- 2497-18-9 Monomolecular 2733294 HRHOWZHRCRZVCU-AATRIKPKSA-N CCC/C=C/COC(=O)C
(+)-3-Carene 498-15-7 Monomolecular 443156 BQOFWKZOCNGFEC-BDAKNGLRSA-N CC1=CC[C@@H]2[C@H](C1)C2(C)C
Linalool, oxide 1365-19-1 Sum of Isomers 22310 BRHDDEIRQPDPMG-UHFFFAOYSA-N CC1(CCC(O1)C(C)(C)O)C=C
Limonene, (-)- 5989-54-8 Monomolecular 439250 XMGQYMWWDOXHJM-SNVBAGLBSA-N CC1=CC[C@H](CC1)C(=C)C
(+)-Limonene 5989-27-5 Monomolecular 440917 XMGQYMWWDOXHJM-JTQLQIEISA-N CC1=CC[C@@H](CC1)C(=C)C
(+-)-alpha-Pinene 80-56-8 Sum of Isomers 6654 GRWFGVWFFZKLTI-UHFFFAOYSA-N CC1=CCC2CC1C2(C)C
(-)-beta-Pinene 18172-67-3 Monomolecular 440967 WTARULDDTDQWMU-IUCAKERBSA-N CC1([C@H]2CCC(=C)[C@@H]1C2)C
Gamma-Terpinene 99-85-4 Monomolecular 7461 YKFLAYDHMOASIY-UHFFFAOYSA-N CC1=CCC(=CC1)C(C)C
Sabinene 3387-41-5 Sum of Isomers 18818 NDVASEGYNIMXJL-UHFFFAOYSA-N CC(C)C12CCC(=C)C1C2
Terpinolene 586-62-9 Monomolecular 11463 MOYAFQVGZZPNRA-UHFFFAOYSA-N CC1=CCC(=C(C)C)CC1
Citronellal 106-23-0 Sum of Isomers 7794 NEHNMFOYXAPHSD-UHFFFAOYSA-N CC(CCC=C(C)C)CC=O
Citronellol 106-22-9 Sum of Isomers 8842 QMVPMAAFGQKVCJ-UHFFFAOYSA-N CC(CCC=C(C)C)CCO
alpha-Terpinyl acetate 80-26-2 Sum of Isomers 111037 IGODOXYLBBXFDW-UHFFFAOYSA-N CC1=CCC(CC1)C(C)(C)OC(=O)C
Citral 5392-40-5 Monomolecular 638011 WTEVQBCEXWBHNA-JXMROGBWSA-N CC(=CCC/C(=C/C=O)/C)C
D-Borneol 464-43-7 Monomolecular 6552009 DTGKSKDOIYIVQL-WEDXCCLWSA-N C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2O
Nerol 106-25-2 Monomolecular 643820 GLZPCOQZEFWAFX-YFHOEESVSA-N CC(=CCC/C(=C\CO)/C)C
delta-Decalactone 705-86-2 Sum of Isomers 12810 GHBSPIPJMLAMEP-UHFFFAOYSA-N CCCCCC1CCCC(=O)O1
Caryophyllene oxide 1139-30-6 Monomolecular 1742210 NVEQFIOZRFFVFW-RGCMKSIDSA-N C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C ...
Nerolidol 7212-44-4 Sum of Isomers 5284507 FQTLCLSUCSAZDY-SDNWHVSQSA-N CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C
1,8-Cineole 470-82-6 Sum of Isomers 2758 WEEGYLXZBRQIMU-UHFFFAOYSA-N CC1(C2CCC(O1)(CC2)C)C
P-Cymene 99-87-6 Monomolecular 7463 HFPZCAJZSCWRBC-UHFFFAOYSA-N CC1=CC=C(C=C1)C(C)C
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