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Heptadecanoic acid

Heptadecanoic acid structure

CAS No:
506-12-7
Formula:
C17H34O2
Chemical Name:
Heptadecanoic acid
Synonyms:
Heptadecanoic acid;n-Heptadecoic acid;n-Heptadecylic acid;Margaric acid;Margarinic acid;n-Heptadecanoic acid;NSC 3743;28829-31-4;45237-52-3;45237-51-2
Categories:
Chemical Reagents > Organic Reagents

Description

off-white powder

OtherSolid, Liquid|OtherSolid|Solid

Heptadecanoic acid is a C17 saturated fatty acid and trace component of fats in ruminants. It has a role as a mammalian metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a margarate.|Margaric Acid is a saturated long-chain fatty acid with a 17-carbon backbone. Margaric acid is found naturally as a minor component of the fat and milk fat of ruminants.

Heptadecanoic acid Basic Attributes

Molecular Weight：

270.45

Exact Mass：

270.45

EC Number：

264-123-3

UNII：

V987Y9OZ8L

NSC Number：

3743

DSSTox ID：

DTXSID5021596

NCI Thesaurus Code：

C68389

HScode：

2915900090

Characteristics

PSA：

37.3

XLogP3：

6.9

Appearance：

OtherSolid, Liquid

Density：

0.8532 g/cm³ @ Temp: 60 °C

Melting Point：

61.3 °C

Boiling Point：

363.8 °C

Flash Point：

158.4±12.5 °C

Refractive Index：

1.455

Water Solubility：

Soluble in ether. Slightly soluble in alcohol. Insoluble in water

Vapor Pressure：

6.23e-08 mmHg

Toxicity：

LD50 i.v. in mice: 360.3 mg/kg (Or, Wretlind)

Collision Cross Section：

170.78 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|173.49 Å² [M-H]- [CCS Type: DT, Method: stepped-field]|173.41 Å² [M-H]- [CCS Type: DT, Method: stepped-field]|164.1 Å² [M-H]-

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

S26-S36

RTECS Number：

MI3850000

Marks：

Stability/Shelf Life：

Stable. Incompatible with bases, oxidizing agents, reducing agents.

Precautionary statement(s)：

P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362

Hazard Statements：

H315

Drug Information

MeSH Entry Terms：

heptadecanoic acid

Heptadecanoic acid Use and Manufacturing

Uses

Heptadecanoic acid is a saturated fatty acid and occurs as a trace component of the fat in ruminants. Margaric acid (Heptadecanoic acid, C17) may be used as a reference during the analysis of medium-chain fatty acids from biomaterials such as seed oils and plant and animal oils.

Agricultural chemicals (non-pesticidal)

Arts, crafts, and hobby materials|Cleaning and furnishing care products

Production

500,000 - 1,000,000 lb

Manufacturing Info：

All other basic organic chemical manufacturing|Heptadecanoic acid: ACTIVE|Fatty acids, C14-22: ACTIVE

Use Classification：

EPA Safer Chemical Functional Use Classes -> Surfactants|Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern|Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Straight chain fatty acids [FA0101]

Computed Properties

Molecular Weight:270.5
XLogP3:6.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:15
Exact Mass:270.255880323
Monoisotopic Mass:270.255880323
Topological Polar Surface Area:37.3
Heavy Atom Count:19
Complexity:190
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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