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5-Hydroxyhexanoic acid

5-Hydroxyhexanoic acid structure

CAS No:
44843-89-2
Formula:
C6H12O3
Chemical Name:
5-Hydroxyhexanoic acid
Synonyms:
Hexanoic acid,5-hydroxy-;5-Hydroxyhexanoic acid;5-Hydroxycaproic acid;1111092-47-7
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

Solid

5-hydroxyhexanoic acid is a medium-chain fatty acid that is hexanoic acid substituted at position 5 by a hydroxy group. It has a role as a human urinary metabolite. It is an (omega-1)-hydroxy fatty acid and a medium-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 5-hydroxyhexanoate.

5-Hydroxyhexanoic acid Basic Attributes

Molecular Weight：

132.15800

Exact Mass：

132.16

Characteristics

PSA：

57.53000

XLogP3：

0.62210

Density：

1.1g/cm3

Boiling Point：

263.1ºC

Flash Point：

127.2ºC

Refractive Index：

1.46

Collision Cross Section：

125.8 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]

Drug Information

MeSH Entry Terms：

5-hydroxycaproate

5-Hydroxyhexanoic acid Use and Manufacturing

Use Classification：

Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105]

Computed Properties

Molecular Weight:132.16
XLogP3:0.2
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:4
Exact Mass:132.078644241
Monoisotopic Mass:132.078644241
Topological Polar Surface Area:57.5
Heavy Atom Count:9
Complexity:90.3
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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5-hydroxyhexanoic acid KEK

CAS No.: 44843-89-2

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