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Phytanic acid

Phytanic acid structure

CAS No:
14721-66-5
Formula:
C20H40O2
Chemical Name:
Phytanic acid
Synonyms:
Hexadecanoic acid,3,7,11,15-tetramethyl-;Phytanic acid;3,7,11,15-Tetramethylhexadecanoic acid;Phytanoic acid;NSC 108698;2258-05-1;18717-98-1
Categories:
Analytical Chemistry > Food Safety

Description

Solid

Phytanic acid is a branched-chain saturated fatty acid consisting of hexadecanoic acid carrying methyl substituents at positions 3, 7, 11 and 15. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a phytanate. It derives from a hydride of a phytane.|A 20-carbon branched chain fatty acid. In phytanic acid storage disease (REFSUM DISEASE) this lipid may comprise as much as 30% of the total fatty acids of the plasma. This is due to a phytanic acid alpha-hydroxylase deficiency.

Phytanic acid Basic Attributes

Molecular Weight：

312.53

Exact Mass：

312.53

NSC Number：

108698

HScode：

2915900090

Characteristics

PSA：

37.3

XLogP3：

8.54

Appearance：

Liquid

Density：

0.8761 g/cm³ @ Temp: 20 °C

Melting Point：

<-10 °C

Boiling Point：

221 °C @ Press: 7.5 Torr

Flash Point：

179.7±11.2 °C

Refractive Index：

1.4461 (estimate)

Water Solubility：

0.001092 mg/L @ 25 °C (est)

Storage Conditions：

2-8°C

Collision Cross Section：

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

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36

Marks：

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

Acid, Phytanic

Computed Properties

Molecular Weight:312.5
XLogP3:8.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:14
Exact Mass:312.302830514
Monoisotopic Mass:312.302830514
Topological Polar Surface Area:37.3
Heavy Atom Count:22
Complexity:273
Undefined Atom Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes