Chemical Name: Butanal, 2-methyl-
IUPAC Name: 2-methylbutanal
CAS RN: 96-17-3
Description: single chemical compound
STRUCTURE Formula: C5H10O
Molecular Weight: 86.1323
SMILES: CC(C=O)CC
Note:
Chemical Name: 1,2-Propanediol, 3-chloro-
IUPAC Name: 3-chloropropane-1,2-diol
CAS RN: 96-24-2
Description: single chemical compound
STRUCTURE Formula: C3H7ClO2
Molecular Weight: 110.5395
SMILES: OC(CO)CCl
Note:
Chemical Name: Propanoic acid, 2-hydroxy-, ethyl ester
IUPAC Name: ethyl 2-hydroxypropanoate
CAS RN: 97-64-3
Description: single chemical compound
STRUCTURE Formula: C5H10O3
Molecular Weight: 118.1311
SMILES: O=C(OCC)C(O)C
Note:
Chemical Name: 2-Furanmethanol, tetrahydro-
IUPAC Name: tetrahydrofuran-2-ylmethanol
CAS RN: 97-99-4
Description: single chemical compound
STRUCTURE Formula: C5H10O2
Molecular Weight: 102.1317
SMILES: OCC1OCCC1
Note:
Chemical Name: 2-Furanmethanol
IUPAC Name: 2-furylmethanol
CAS RN: 98-00-0
Description: single chemical compound
STRUCTURE Formula: C5H6O2
Molecular Weight: 98.0999
SMILES: C1=C(CO)OC=C1
Note:
Chemical Name: 1,2-Benzenediol, 4-(1,1-dimethylethyl)-
IUPAC Name: 4-tert-butylbenzene-1,2-diol
CAS RN: 98-29-3
Description: single chemical compound
STRUCTURE Formula: C10H14O2
Molecular Weight: 166.217
SMILES: Oc(c(O)cc(c1)C(C)(C)C)c1
Note:
Chemical Name: Benzene, 1-(1,1-dimethylethyl)-4-methyl-
IUPAC Name: 1-tert-butyl-4-methylbenzene
CAS RN: 98-51-1
Description: single chemical compound
STRUCTURE Formula: C11H16
Molecular Weight: 148.2447
SMILES: c(ccc(c1)C)(c1)C(C)(C)C
Note:
Chemical Name: Benzenemethanol, .alpha.-methyl-
IUPAC Name: 1-phenylethanol
CAS RN: 98-85-1
Description: single chemical compound
STRUCTURE Formula: C8H10O
Molecular Weight: 122.1644
SMILES: C1=CC=C(C(O)C)C=C1
Note:
Chemical Name: Ethanone, 1-(4-hydroxyphenyl)-
IUPAC Name: 1-(4-hydroxyphenyl)ethanone
CAS RN: 99-93-4
Description: single chemical compound
STRUCTURE Formula: C8H8O2
Molecular Weight: 136.1479
SMILES: O=C(C1=CC=C(O)C=C1)C
Note:
Chemical Name: Benzenamine, N,N,4-trimethyl-
IUPAC Name: N,N,4-trimethylaniline
CAS RN: 99-97-8
Description: single chemical compound
STRUCTURE Formula: C9H13N
Molecular Weight: 135.2062
SMILES: CN(C)C1=CC=C(C)C=C1
Note:
Chemical Name: Morpholine, 4-ethyl-
IUPAC Name: 4-ethylmorpholine
CAS RN: 100-74-3
Description: single chemical compound
STRUCTURE Formula: C6H13NO
Molecular Weight: 115.1735
SMILES: O(CCN(C1)CC)C1
Note:
Chemical Name: Benzenesulfonic acid, 3-[(ethylphenylamino)methyl]-
IUPAC Name: 3-{[ethyl(phenyl)amino]methyl}benzenesulfonic acid
CAS RN: 101-11-1
Description: single chemical compound
STRUCTURE Formula: C15H17NO3S
Molecular Weight: 291.3654
SMILES: O=S(C1=CC=CC(CN(C2=CC=CC=C2)CC)=C1)(O)=O
Note:
Chemical Name: Formamide, N-phenyl-
IUPAC Name: N-phenylformamide
CAS RN: 103-70-8
Description: single chemical compound
STRUCTURE Formula: C7H7NO
Molecular Weight: 121.1366
SMILES: O=CNc(cccc1)c1
Note:
Chemical Name: Benzene, 1,4-dinitroso-
IUPAC Name: 1,4-dinitrosobenzene
CAS RN: 105-12-4
Description: single chemical compound
STRUCTURE Formula: C6H4N2O2
Molecular Weight: 136.1082
SMILES: O=NC1=CC=C(N=O)C=C1
Note:
Chemical Name: Propanedioic acid, diethyl ester
IUPAC Name: diethyl propanedioate
CAS RN: 105-53-3
Description: single chemical compound
STRUCTURE Formula: C7H12O4
Molecular Weight: 160.1678
SMILES: CCOC(=O)CC(=O)OCC
Note:
Chemical Name: 2-Propenoic acid, 2-methyl-, oxiranylmethyl ester
IUPAC Name: oxiran-2-ylmethyl 2-methylacrylate
CAS RN: 106-91-2
Description: single chemical compound
STRUCTURE Formula: C7H10O3
Molecular Weight: 142.1525
SMILES: C(OC(=O)C(C)=C)C1CO1
Note:
Chemical Name: 1-Butyne
IUPAC Name: but-1-yne
CAS RN: 107-00-6
Description: single chemical compound
STRUCTURE Formula: C4H6
Molecular Weight: 54.0904
SMILES: C#CCC
Note:
Chemical Name: Ethaneperoxoic acid, 1,1-dimethylethyl ester
IUPAC Name: tert-butyl ethaneperoxoate
CAS RN: 107-71-1
Description: single chemical compound
STRUCTURE Formula: C6H12O3
Molecular Weight: 132.1577
SMILES: O=C(OOC(C)(C)C)C
Note:
Chemical Name: Pentane, 2-methyl-
IUPAC Name: 2-methylpentane
CAS RN: 107-83-5
Description: single chemical compound
STRUCTURE Formula: C6H14
Molecular Weight: 86.1754
SMILES: CC(CCC)C
Note:
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