CAS
95335-46-9 Purity
98%
95335-46-9 Purity
98%
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1,3-Butanediol,4-bromo-,diacetate,(S)-(9ci)
CAS
95337-96-5
Catalog Number
ACM95337965
Category
Other Products
Molecular Weight
253.09
Molecular Formula
C8H13BrO4
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Specification
Synonyms
1,3-BUTANEDIOL, 4-BROMO, DIACETATE, (S);(S)-4-BROMO-1,3-BUTANEDIOL, DIACETATE;(S)-4-BROMO-1,3-DIACETOXY-BUTANE;(S)-2,4-DIACETOXY-1-BROMOBUTANE;(S)-1-Bromo-2,4-diacetoxybutane
IUPAC Name
[(3S)-3-acetyloxy-4-bromobutyl] acetate
Canonical SMILES
CC(=O)OCCC(CBr)OC(=O)C
InChI Key
LYYWJQZUJMCCQY-QMMMGPOBSA-N
Exact Mass
252.00000
H-Bond Acceptor
4
H-Bond Donor
0
What is the molecular formula of 1,3-Butanediol, 4-bromo-, diacetate, (S)-(9ci)?
The molecular formula is C8H13BrO4.
What is the IUPAC name of 1,3-Butanediol, 4-bromo-, diacetate, (S)-(9ci)?
The IUPAC name is [(3S)-3-acetyloxy-4-bromobutyl] acetate.
What is the InChI of 1,3-Butanediol, 4-bromo-, diacetate, (S)-(9ci)?
The InChI is InChI=1S/C8H13BrO4/c1-6(10)12-4-3-8(5-9)13-7(2)11/h8H,3-5H2,1-2H3/t8-/m0/s1.
What is the InChIKey of 1,3-Butanediol, 4-bromo-, diacetate, (S)-(9ci)?
The InChIKey is LYYWJQZUJMCCQY-QMMMGPOBSA-N.
What is the canonical SMILES of 1,3-Butanediol, 4-bromo-, diacetate, (S)-(9ci)?
The canonical SMILES is CC(=O)OCCC(CBr)OC(=O)C.
What is the isomeric SMILES of 1,3-Butanediol, 4-bromo-, diacetate, (S)-(9ci)?
The isomeric SMILES is CC(=O)OCC[C@@H](CBr)OC(=O)C.
What is the molecular weight of 1,3-Butanediol, 4-bromo-, diacetate, (S)-(9ci)?
The molecular weight is 253.09 g/mol.
What is the XLogP3-AA value of 1,3-Butanediol, 4-bromo-, diacetate, (S)-(9ci)?
The XLogP3-AA value is 1.2.
How many hydrogen bond donor counts does 1,3-Butanediol, 4-bromo-, diacetate, (S)-(9ci) have?
It has 0 hydrogen bond donor count.
How many hydrogen bond acceptor counts does 1,3-Butanediol, 4-bromo-, diacetate, (S)-(9ci) have?
It has 4 hydrogen bond acceptor counts.
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