Molecular & Flavor Profile
Common name:	palmitic acid
IUPAC name:	hexadecanoic acid
SMILES:	CCCCCCCCCCCCCCCC(=O)O
CAS:	159733-92-3, 57-10-3, 67701-02-4
Flavor Profile:	fatty, slightly waxy
FEMA Flavor Profile:	Not Available
FEMA Number:	2832
Taste:	Not Available
Odor:	Not Available
Functional Groups:	carboxylic acid derivative, carboxylic acid

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Molecular weight: 256.43 g/mol
HBD count: 1
HBA count: 2
Number of rotatable bonds: 14
Complexity: 178.0
Topological Polor Surface Area: 37.3 A^2
Monoisotopic Mass: 256.24 g/mol
Exact Mass: 256.24 g/mol
XlogP: 6.4
Charge: 0 C(coulomb)
Heavy Atom Count: 18
Atom Stereocenter Count: 0
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Bond Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently Bonded Unit Count: 1
InChI: InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
Volume 3D: 229.5

Common name: palmitic acid
IUPAC name: hexadecanoic acid
CAS numbers: 159733-92-3, 57-10-3, 67701-02-4
SMILES: CCCCCCCCCCCCCCCC(=O)O
InChI: InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
FlavorDB/FEMA name: PALMITIC ACID
Synonyms: Butter acids; Cetylic acid; Coconut. oil. fatty acids; Hexadecanoic acid; n-Hexadecanoic acid; n-Hexadecoic acid; Hexadecylic acid; Palmitate; Palmitic acid; Palmitic acid, pure; Pentadecanecarboxylic acid; 1-Pentadecanecarboxylic acid
FL number: 8.014
NAS number: 2832
CoE number: 14
EINECS number: 200-312-9
JECFA number: 115

Flavor profile: fatty, slightly waxy
FooDB flavor profile: fatty, slightly waxy
Functional groups: carboxylic acid derivative, carboxylic acid
Bitter compound: No
Source description: Palmitic acid is virtually odorless. It is also reported as having a slight characteristic odor and taste. It is a mixture of solid organic acids obtained from fats consisting chiefly of palmitic acid (C16H35O2) with varying amounts of stearic acid (C16H36O2)

FDA status: 21 CFR 172.836, 172.842, 172.860
JECFA status: Acceptable. No safety concern at current levels of intake when used as a flavoring agent (1997)

Occurrence summary: Naturally occurring; Reported in 83 FlavorDB source entities
Source entity count: 83
Representative sources: Bread, Beer, Cognac Brandy, Rum, Whisky, Bourbon Whisky, Canadian Whisky, Finnish Whisky, Japanese Whisky, Malt Whisky
Documented natural occurrence: Reported found in apple, beef fat, preferments of bread, celery, cheddar cheese, blue cheese, roquefort cheese, other cheeses, roasted cocoa bean, cognac, country cured ham, essential oil of lemon, heated milk, essential oil of sweet orange, pork fat, potato, black tea, tomato, banana, grapefruit juice, cranberry, guava, grapes, melon, papaya, pear, raspberry, strawberry, cinna-mon, ginger, saffron, milk powder, fatty fish, chicken, lamb, hop oil, beer, rum, whiskies, grape wines, peanut oil, popcorn, soybean, coconut meat, avocado, cloudberry, plums, beans, mushroom, starfruit, marjoram, fenugreek, mango, tamarind, fig, kelp, cardamom, rice, prickly pear, dill, licorice, sake, buckwheat, corn oil, malt, wort, roasted chicory root, lemon balm, shrimp, crab, clam, scallop, Chinese quince, pawpaw and sweet grass oil

ADMET Solubility: -4.68
ADMET Solubility Level: 2.0
ADMET BBB: 1.219
ADMET BBB Level: 0.0
ADMET EXT Hepatotoxic: -23.3726
ADMET EXT Hepatotoxic prediction md: False
ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
ADMET EXT Hepatotoxic applicability md: 6.08249
ADMET EXT Hepatotoxic applicability mdpvalue: 0.99997
ADMET Absorption Level: 1.0
ADMET EXT PPB: 2.95007
ADMET EXT PPB prediction: True
ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
ADMET EXT PPB applicability md: 9.65285
ADMET EXT PPB applicability mdpvalue: 0.963284
ADMET unknown AlogP98: 0.0
ADMET AlogP98: 6.393
ADMET PSA 2D: 38.116

Specifications: (FCC, 1996); Acid value (max); Between 204 and 220; Saponification value; 205–2211, 418–1.421; Appearance; Hard, white, or faintly yellowish, ; somewhat glossy crystalline solid, or ; as a white or yellowish powder; Solubility; Practically insoluble in water; soluble ; in alcohol, ether, chloroform; Heavy metals (as Pb); Not more than 10 mg/kg; Solidification point; Between 53.3 and 62°C; Iodine value; Not more than 2.0; Unsaponifiable ; matter; Not more than 1.5%; Residue on ignition; Not more than 0.1%; Water; Not more than 0.2%

Reported uses (ppm): (FEMA, 1994)
Food category usual/max:
Food category Usual (ppm) Max (ppm)
Baked goods 2.79 2.80
Meat products 4.10 8.90

Food category	Usual (ppm)	Max (ppm)
Baked goods	2.79	2.80
Meat products	4.10	8.90

Details of "Molecular & Flavor Profile" and physicochemical properties were obtained from PubChem Substance & Compound Databases, FooDB, Flavornet, SuperSweet, and BitterDB. 2D/3D and ADMET properties were obtained with Discovery Studio.