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Margaric acid

Athanor · official

C17H34O2 · 270.5 g/mol

IUPAC name: heptadecanoic acid

Also called heptadecanoic acid, C17:0

Lipids
Open in Athanor
The structure of Margaric acid
Drawn from its SMILES with RDKit
Harmful or irritantWarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name
heptadecanoic acid
Synonyms
heptadecanoic acid, C17:0, HEPTADECANOIC ACID
+ 35 more

n-Heptadecanoic acid, Margarinic acid, n-Heptadecylic acid, n-Heptadecoic acid, Heptadecylic acid, V987Y9OZ8L, DTXSID5021596, NSC-3743, CHEBI:32365, fatty acid 17:0, RefChem:922841, DTXCID201596, 208-027-1, MFCD00002751, Normal-heptadecanoic acid, FA 17:0, NSC 3743, EINECS 208-027-1, BRN 1781004, UNII-V987Y9OZ8L, Margarinsaeure, margaroic acid, heptadecoic acid, AI3-36481, eptadecanoic acid, Heptadecanoic acic, N-Heptadecylicacid, X90, Normal-heptadecanoate, heptadecansäure, Lead(2+) heptadecanoate, Heptadecanoic acid, 98%, DSSTox_CID_1596, MARGARIC ACID [MI], SCHEMBL5941

Molecular formula
C17H34O2
Empirical formula
C17H34O2
Molecular weight
270.5 g/mol
Exact mass
270.25588
CAS number
506-12-7
PubChem CID
10465
Canonical SMILES
CCCCCCCCCCCCCCCCC(=O)O
Isomeric SMILES
CCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
InChIKey
KEMQGTRYUADPNZ-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

Appearance
Liquid; Other Solid[1]

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms
19
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.94
H-bond donors
1
H-bond acceptors
1 computed here · PubChem 2
Rotatable bonds
15
TPSA (Ų)
37.3
Formal charge
0
XLogP3
6.9 PubChem
Complexity
190 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C75.50%
  • H12.67%
  • O11.83%

Isotope pattern

100%270.25619%271.2592.1%272.262273.265

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
5.94 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-4.27 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
1.68 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 270.46
  • log P ≤ 5 (Crippen): 5.94
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 1

Breaks 1 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Most widely reported: 140 company reports to ECHA. Source [2].

  • Harmful or irritant
  • H315Causes skin irritation (42.9% of reports)
  • H319Causes serious eye irritation (42.9% of reports)
  • H335May cause respiratory irritation (41.4% of reports)

Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

View all classifications (2)
  • [2] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 57.1% (80 of 140) of all reports.
  • [2] European Chemicals Agency (ECHA) · 140 reports · WarningH315, H319, H335

Safety data sheets on the supplier’s page: Molport, Accel Scientific, Clinivex.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
  2. [2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  3. [3]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  7. [7]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  8. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  9. ·Literature on PubChem

Data last updated 2026-10-14.