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About This Item
Empirical Formula (Hill Notation):
C8H14O4
CAS Number:
Molecular Weight:
174.19
Beilstein:
1562576
MDL number:
UNSPSC Code:
12352200
PubChem Substance ID:
NACRES:
NA.22
Assay
≥99.0% (sum of enantiomers, GC)
optical activity
[α]20/D −1.3±0.2°, neat
optical purity
enantiomeric ratio: ~98:2 (GC)
refractive index
n20/D 1.437
bp
74-76 °C/0.03 mmHg (lit.)
density
1.076 g/mL at 20 °C (lit.)
storage temp.
2-8°C
SMILES string
CCOC(=O)C[C@H](C)CC(O)=O
InChI
1S/C8H14O4/c1-3-12-8(11)5-6(2)4-7(9)10/h6H,3-5H2,1-2H3,(H,9,10)/t6-/m1/s1
InChI key
KAOCDZQOVPLMID-ZCFIWIBFSA-N
Other Notes
Enantiomerically pure monoesters of 3-methylglutarate allow the preparation of important chiral building blocks: synthesis of both enantiomers of β-methyl-γ-valerolactone; synthesis of (R)-3-methylhexanol; Kolbe synthesis of long-chain acids; preparation of a verrucarinic building block
Storage Class Code
10 - Combustible liquids
WGK
WGK 3
Flash Point(F)
Not applicable
Flash Point(C)
Not applicable
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Regulatory Information
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C.J. Francis et al.
Journal of the Chemical Society. Chemical Communications, 579-579 (1984)
R. Rossi et al.
Tetrahedron, 41, 627-627 (1985)
U. Jensen-Korte et al.
Liebigs Ann. Chem., 1532-1532 (1982)
P. Herold et al.
Helvetica Chimica Acta, 66, 744-744 (1983)
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