Chemical Name: Phenol, 2,6-dimethyl-
IUPAC Name: 2,6-dimethylphenol
CAS RN: 576-26-1
Description: single chemical compound
STRUCTURE Formula: C8H10O
Molecular Weight: 122.1644
SMILES: OC1=C(C=CC=C1C)C
Note:
Chemical Name: Butanedioic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester, sodium salt
IUPAC Name: sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonate
CAS RN: 577-11-7
Description: single chemical compound
STRUCTURE Formula: C20H37NaO7S
Molecular Weight: 444.5583
SMILES: O=S(C(C(OCC(CCCC)CC)=O)CC(OCC(CCCC)CC)=O)([O-])=O.[Na+]
Note: parent [10041-19-7]
Chemical Name: Benzenamine, 2,6-diethyl-
IUPAC Name: 2,6-diethylaniline
CAS RN: 579-66-8
Description: single chemical compound
STRUCTURE Formula: C10H15N
Molecular Weight: 149.2328
SMILES: NC1=C(CC)C=CC=C1CC
Note:
Chemical Name: Benzoic acid, potassium salt
IUPAC Name: potassium benzoate
CAS RN: 582-25-2
Description: single chemical compound
STRUCTURE Formula: C7H5KO2
Molecular Weight: 160.2117
SMILES: O=C([O-])C1=CC=CC=C1.[K+]
Note: parent [65-85-0]
Chemical Name: Phenol, 2,5-dichloro-
IUPAC Name: 2,5-dichlorophenol
CAS RN: 583-78-8
Description: single chemical compound
STRUCTURE Formula: C6H4Cl2O
Molecular Weight: 163.0014
SMILES: Oc1cc(Cl)ccc1Cl
Note:
Chemical Name: Benzene, 2,4-diisocyanato-1-methyl-
IUPAC Name: 2,4-diisocyanato-1-methylbenzene
CAS RN: 584-84-9
Description: single chemical compound
STRUCTURE Formula: C9H6N2O2
Molecular Weight: 174.1561
SMILES: O=C=NC1=CC(N=C=O)=CC=C1C
Note:
Chemical Name: Cyclohexene, 1-methyl-4-(1-methylethylidene)-
IUPAC Name: 1-methyl-4-(1-methylethylidene)cyclohexene
CAS RN: 586-62-9
Description: single chemical compound
STRUCTURE Formula: C10H16
Molecular Weight: 136.234
SMILES: CC1=CCC(CC1)=C(C)/C
Note:
Chemical Name: Propanoic acid, butyl ester
IUPAC Name: butyl propionate
CAS RN: 590-01-2
Description: single chemical compound
STRUCTURE Formula: C7H14O2
Molecular Weight: 130.1849
SMILES: O=C(OCCCC)CC
Note:
Chemical Name: 2-Butene, (2Z)-
IUPAC Name: (2Z)-but-2-ene
CAS RN: 590-18-1
Description: single chemical compound
STRUCTURE Formula: C4H8
Molecular Weight: 56.1063
SMILES: C/C=CC
Note: stereochem
Chemical Name: 1,2-Butadiene
IUPAC Name: buta-1,2-diene
CAS RN: 590-19-2
Description: single chemical compound
STRUCTURE Formula: C4H6
Molecular Weight: 54.0904
SMILES: C=C=CC
Note:
Chemical Name: 1-Hexene
IUPAC Name: hex-1-ene
CAS RN: 592-41-6
Description: single chemical compound
STRUCTURE Formula: C6H12
Molecular Weight: 84.1595
SMILES: C(CC)CC=C
Note:
Chemical Name: 1,4-Hexadiene
IUPAC Name: (4E)-hexa-1,4-diene
CAS RN: 592-45-0
Description: mixture or formulation
STRUCTURE Formula: C6H10
Molecular Weight: 82.1436
SMILES: C=CC/C=C/C
Note: mixture of Z,E isomers, structure shown E, stereochem
Chemical Name: 4-Pentenenitrile
IUPAC Name: pent-4-enenitrile
CAS RN: 592-51-8
Description: single chemical compound
STRUCTURE Formula: C5H7N
Molecular Weight: 81.1158
SMILES: N#CCCC=C
Note:
Chemical Name: Methanamine, N,N-dimethyl-, hydrochloride
IUPAC Name: N,N-dimethylmethanamine hydrochloride
CAS RN: 593-81-7
Description: single chemical compound
STRUCTURE Formula: C3H10ClN
Molecular Weight: 95.5712
SMILES: CN(C)C.Cl
Note: parent [75-50-3]
Chemical Name: Methanesulfenyl chloride, trichloro-
IUPAC Name: trichloromethanesulfenyl chloride
CAS RN: 594-42-3
Description: single chemical compound
STRUCTURE Formula: CCl4S
Molecular Weight: 185.8877
SMILES: C(Cl)(Cl)(Cl)SCl
Note:
Chemical Name: Propanal, 3-hydroxy-2,2-dimethyl-
IUPAC Name: 3-hydroxy-2,2-dimethylpropanal
CAS RN: 597-31-9
Description: single chemical compound
STRUCTURE Formula: C5H10O2
Molecular Weight: 102.1317
SMILES: O=CC(C)(C)CO
Note:
Chemical Name: Ethanamine, N,N-dimethyl-
IUPAC Name: N,N-dimethylethanamine
CAS RN: 598-56-1
Description: single chemical compound
STRUCTURE Formula: C4H11N
Molecular Weight: 73.1368
SMILES: CN(C)CC
Note:
Chemical Name: Propanoic acid, 2-bromo-
IUPAC Name: 2-bromopropanoic acid
CAS RN: 598-72-1
Description: single chemical compound
STRUCTURE Formula: C3H5BrO2
Molecular Weight: 152.9746
SMILES: O=C(O)C(Br)C
Note:
Chemical Name: Propanoic acid, 2,2-dimethyl-, methyl ester
IUPAC Name: methyl pivalate
CAS RN: 598-98-1
Description: single chemical compound
STRUCTURE Formula: C6H12O2
Molecular Weight: 116.1583
SMILES: O=C(OC)C(C)(C)C
Note:
Chemical Name: Phenol, 4-(1-methyl-1-phenylethyl)-
IUPAC Name: 4-(1-methyl-1-phenylethyl)phenol
CAS RN: 599-64-4
Description: single chemical compound
STRUCTURE Formula: C15H16O
Molecular Weight: 212.2908
SMILES: C(C1=CC=C(C=C1)O)(C2C=CC=CC=2)(C)C
Note:
Chemical Name: Benzene, 1-methyl-2,3-dinitro-
IUPAC Name: 1-methyl-2,3-dinitrobenzene
CAS RN: 602-01-7
Description: single chemical compound
STRUCTURE Formula: C7H6N2O4
Molecular Weight: 182.1335
SMILES: [O-][N+](C1=C([N+]([O-])=O)C=CC=C1C)=O
Note:
Chemical Name: Phosphine, triphenyl-
IUPAC Name: triphenylphosphine
CAS RN: 603-35-0
Description: single chemical compound
STRUCTURE Formula: C18H15P
Molecular Weight: 262.2855
SMILES: c(P(c(cccc1)c1)c(cccc2)c2)(cccc3)c3
Note:
Chemical Name: Benzene, 2-methyl-1,3-dinitro-
IUPAC Name: 2-methyl-1,3-dinitrobenzene
CAS RN: 606-20-2
Description: single chemical compound
STRUCTURE Formula: C7H6N2O4
Molecular Weight: 182.1335
SMILES: CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-]
Note:
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