CAS
97890-14-7 Purity
96%
97890-14-7 Purity
96%
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Propanoic acid,2-methyl-,3,7-dimethyl-6-octen-1-yl ester
CAS
97-89-2
Catalog Number
ACM97892
Category
Other Products
Molecular Weight
226.355
Molecular Formula
C14H26O2
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Specification
Synonyms
Citronellyl isobutyrate, Rhodinyl isobutyrate, Citronellyl 2-methylpropanoate, FEMA No. 2313, FEMA No. 2983, W231304_ALDRICH, 3,7-Dimethyl-6-octenyl isobutyrate, 3,7-Dimethyloct-6-enyl isobutyrate, EINECS 202-616-7, NSC 46148, CID60985, NSC46148, 3,7-Dimethyl-6-octen-1-yl isobutyrate, 3,7-Dimethyl-6-octenyl methylpropionate, AI3-33225, Isobutyric acid, 3,7-dimethyl-6-octenyl ester, LS-2639, 3,7-Dimethyl-6-octen-1-yl 2-methylpropanoate, PROPANOIC ACID, 2-METHYL-, 3,7-DIMETHYL-6-OCTENYL ESTER, Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl
IUPAC Name
3,7-dimethyloct-6-enyl 2-methylpropanoate
InChI Key
ZGPPERKMXSGYRK-UHFFFAOYSA-N
H-Bond Acceptor
2
H-Bond Donor
0
What is the molecular formula of the compound Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octen-1-yl ester?
The molecular formula is C14H26O2.
What are some synonyms for Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octen-1-yl ester?
Some synonyms include Citronellyl isobutyrate and 3,7-Dimethyloct-6-enyl isobutyrate.
When was the compound created and last modified?
The compound was created on 2005-03-26 and last modified on 2023-12-30.
What is the Canonical SMILES representation of Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octen-1-yl ester?
The Canonical SMILES representation is CC(C)C(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of the compound?
The InChIKey is ZGPPERKMXSGYRK-UHFFFAOYSA-N.
How many hydrogen bond acceptors does the compound have?
The compound has 2 hydrogen bond acceptors.
What is the XLogP3-AA value of Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octen-1-yl ester?
The XLogP3-AA value is 4.8.
What is the heavy atom count of the compound?
The heavy atom count is 16.
What is the complexity value of Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octen-1-yl ester?
The complexity value is 225.
What is the topological polar surface area of the compound?
The topological polar surface area is 26.3 Ų.
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