1,3-Butanediol,4-bromo-,diacetate,(S)-(9ci)

CAS
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CAS
95337-96-5
Size
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Purity
96%
Price
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Availability
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Catalog Number

ACM95337965

Product Name

1,3-Butanediol,4-bromo-,diacetate,(S)-(9ci)

Structure

Structure

CAS

95337-96-5

Category

Heterocyclic Organic Compound

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

Molecular Weight

253.09

Molecular Formula

C₈H₁₃BrO₄

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

MSDS

COA

Spec Sheet

Download Spec Sheet

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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