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Isocaproic acid

Isocaproic acid structure

CAS No:
646-07-1
Formula:
C6H12O2
Chemical Name:
Isocaproic acid
Synonyms:
Pentanoic acid,4-methyl-;Valeric acid,4-methyl-;4-Methylpentanoic acid;Isocaproic acid;4-Methylvaleric acid;4,4-Dimethylbutanoic acid;Isobutylacetic acid;Isohexanoic acid;Isohexoic acid;NSC 4126;1331-16-4;1866-94-0;38784-67-7
Categories:
Flavors and Fragrances > Synthetic Fragrances

Description

4-Methylpentanoic acid (Isocaproic Acid) is a Short chain fatty acid (SCFA)[1].

Liquid|colourless to pale yellow liquid with a sour, penetrating odour

Isocaproic acid is a methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 alpha-hydroxycholesterol It has a role as a human metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a medium-chain fatty acid. It is a conjugate acid of an isocaproate.

Isocaproic acid Basic Attributes

Molecular Weight：

116.16

Exact Mass：

116.16

BRN：

1741912

EC Number：

211-464-0

UNII：

4G4U8JA28T

NSC Number：

4126

DSSTox ID：

DTXSID8060951

HScode：

29159080

Characteristics

PSA：

37.3

XLogP3：

1.66

Appearance：

Clear colorless to slightly yellow Liquid

Density：

0.9392 g/cm³ @ Temp: 0 °C

Melting Point：

-33 °C

Boiling Point：

200.5 °C

Flash Point：

207 °F

Refractive Index：

1.425

Water Solubility：

H2O: INsoluble

Storage Conditions：

Store below +30°C.

Collision Cross Section：

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

Safety Information

Packing level：

III

Hazard category：

Transport codes：

UN 2810 6.1/PG 3

wgk germany：

hazard class code：

21-38-34

safety instructions：

36/37-45-36/37/39-25

RTECS Number：

NR2975000

Marks：

Xn,C

Stability/Shelf Life：

Stable. Incompatible with strong bases, strong oxidizing agents.

Precautionary statement(s)：

P280-P312

Hazard Statements：

H311-H315

GHS Classification：

|Danger|H311 (99.69%): Toxic in contact with skin [Danger Acute toxicity, dermal]|P260, P264, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P322, P361, P363, P405, and P501|Aggregated GHS information provided by 1599 companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

4-methylpentanoic acid

Isocaproic acid Use and Manufacturing

Methods of Manufacturing

Derived from the reaction of isoamylene and formaldehyde. It is synthesized by catalytic pressure synthesis of isoamylene, carbon monoxide and hydrogen by UCC method and then oxidized.

Uses

Edible spices.

Manufacturing Info：

Pentanoic acid, 4-methyl-: ACTIVE

Use Classification：

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:116.16
XLogP3:1.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:116.083729621
Monoisotopic Mass:116.083729621
Topological Polar Surface Area:37.3
Heavy Atom Count:8
Complexity:76.6
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

tert-Butyl acetate

Downstream Products

Sulfurous acid

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Guide of Isocaproic acid

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Material
Downstream Products
Recommended Suppliers
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