CAS
93942-42-8 Purity
96%
93942-42-8 Purity
96%
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1-[5-Isopropyl-2-methylphenyl]-2-buten-1-one
CAS
93942-48-4
Catalog Number
ACM93942484
Category
Other Products
Molecular Weight
202.292120 [g/mol]
Molecular Formula
C14H18O
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Specification
Synonyms
EINECS 300-601-0, CID6366318, 1-(5-Isopropyl-2-methylphenyl)-2-buten-1-one, 93942-48-4
IUPAC Name
(E)-1-(2-methyl-5-propan-2-ylphenyl)but-2-en-1-one
Canonical SMILES
CC=CC(=O)C1=C(C=CC(=C1)C(C)C)C
InChI Key
LKGGURDBIFFQGN-AATRIKPKSA-N
Boiling Point
306ºC at 760mmHg
Flash Point
127.1ºC
Density
0.945g/cm³
EC Number
300-601-0
Exact Mass
202.13600
H-Bond Acceptor
1
H-Bond Donor
0
What is the molecular formula of the compound?
The molecular formula is C14H18O.
What are the synonyms of the compound?
The synonyms are EINECS 300-601-0, 1-(5-Isopropyl-2-methylphenyl)-2-buten-1-one, and 93942-48-4.
What is the molecular weight of the compound?
The molecular weight is 202.29 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is (E)-1-(2-methyl-5-propan-2-ylphenyl)but-2-en-1-one.
What is the InChI code of the compound?
The InChI code is InChI=1S/C14H18O/c1-5-6-14(15)13-9-12(10(2)3)8-7-11(13)4/h5-10H,1-4H3/b6-5+.
What is the InChIKey of the compound?
The InChIKey is LKGGURDBIFFQGN-AATRIKPKSA-N.
What is the canonical SMILES representation of the compound?
The canonical SMILES representation is CC=CC(=O)C1=C(C=CC(=C1)C(C)C.
How many hydrogen bond donor counts does the compound have?
The compound has 0 hydrogen bond donor counts.
How many hydrogen bond acceptor counts does the compound have?
The compound has 1 hydrogen bond acceptor count.
How many rotatable bond counts does the compound have?
The compound has 3 rotatable bond counts.
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