HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.8.0
  1. Home
  2. /Compound

3-Octanone

HCID 246728
New noteNew reactionRequest quotes
Print preview

Completing data — refresh the page later to see the latest

Basic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
106-68-3
Standard SMILES
CCCCCC(=O)CC
InChIKey
RHLVCLIPMVJYKS-UHFFFAOYSA-N
Molecular formula
C8H16O
Average molar mass
128.21 g/mol
Monoisotopic mass
128.12011513

Names & identifiers

Preferred name
3-Octanone
IUPAC
octan-3-one
English name
3-Octanone
Molecular formula
C8H16O
Molecular weight
128.21

Names & synonyms

3-OctanoneOctan-3-one106-68-3Ethyl pentyl ketoneEthyl n-pentyl ketoneEthyl n-amyl ketone3-OxooctaneFEMA No. 2803DTXSID3041954NSC-60161DTXCID1021954CHEBI:80946
Show more names
ETHYL AMYL KETONEFEMA 2803octan-3-OCTANONE,3-Octane-3-onn-Octanone-3
79173B4107RefChem:25868203-423-0Amyl ethyl ketoneEthyl n-amylketoneEAKNSC 60161MFCD00009515

Database identifiers

CAS
106-68-3
PubChem CID
246728
DTXSID
DTXSID3041954
ChEMBL
CHEMBL2269087
ChEBI
CHEBI:80946
UNII
79173B4107
EC Number
203-423-0
Nikkaji
J3.245J

Properties

Computed structural propertiesFilling in

XLogP
2.3
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
5
Heavy atoms
9
Formal charge
0
Complexity
76

Physicochemical properties

Melting point
-23 °C · -23 °C
Boiling point
167 · 167-168 °C (lit.)
Density
0.822 g/mL · 0.822 g/mL at 25 °C (lit.)
vapor pressure
2.67 hPa · 2.67hPa at 20℃
FEMA
2803 · 2803 | 3-OCTANONE
refractive index
20 · n20/D 1.415(lit.)
FLAVIS Number
7.062 · 07.062 | Octan-3-one
Flash point
115 °F · 115 °F
storage temp.
Flammables area
solubility
2.6 g/l · 2.60g/l
form
liquid
color
Colorless to Light yellow
Odor
fruity odor
Odor Type
herbal
biological source
synthetic
Water Solubility
0.7 g/L · 0.7 g/L

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
1
tsca
TSCA listed
rtecs
RH1485000
ridadr
UN 2271
hs_code
29141900
Toxicity
skn-rbt 500 mg/24H MOD FCTXAV 12,715,74
risk_code
10-36/37/38-36
Signal word
Warning
Symbol(GHS)
GHS02,GHS07
hazard_code
Xi
hazard_note
Irritant
safety_code
26-36-39-16
hazard_class
3
Storage Class
3 - Flammable liquids
packing_group
III
Hazard statements
H315-H319-H226
REACH Registrations
Active
Hazard Classifications
Flam. Liq. 3Skin Irrit. 2
Precautionary statements
P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
Hazardous Substances Data
106-68-3(Hazardous Substances Data)

Chemistry & industry

Applications · 6 items

Description3-Octanone has a strong, penetrating, fruity odor reminiscent of lavender. It can be prepared by passing a mixture of vapors of caproic acid and acetic acid over ThO2 at 400°C, or by oxidation of d-ethyl n-amyl carbinol with chromates; another synthetic route is reported.

OccurrenceReported identified in the low-boiling fraction of the essential oil of lavender; also reported found in the essential oils of Lavandula vera (10%) and French lavender. Reported found in banana, bilberry, currants, guava, melon, blueberry, blackberry, strawberry jam, peas, fried potato, ginger, Mentha oils, thyme, cheeses, butter, fish, cooked meats, cognac, coffee, tea, roasted peanuts, pecan, soybean, olive, plum, beans, mushroom, wild marjoram, trassi, rice bran, litchi, calamus, buckwheat, rosemary, lemon balm, clary sage, rosemary, truffle, nectarine, anise hyssop and maté.

Uses3-Octanone can be produced by oxidation of 3-octanol or by heating propionic acid and caproic acid over thorium oxide. 3-Octanone is used as an ingredient in soaps, perfumes, lotions, and creams. It is also used as a flavoring agent in foods. U.S. production and importation of 3-octanone was estimated to be relatively low (,25,000 lb at a single site) in 2005 as data for 3-octanone were not included in the 2006 U.S. EPA Inventory Update Reporting database.

UsesPerfumery, solvent for nitrocellulose and vinyl resins.

Uses3-Octanone was used to study the effect of TiO2 photo catalyst on the rate and the ratio of products generated in photo catalytic oxidation of 3-octanone. It is used as a flavor and fragrance ingredient.

General DescriptionA clear colorless liquid with a pungent odor. Insoluble in water and partially soluble in alcohol. Flash point of 138°F. Vapors are denser than air and may have a narcotic effect in high concentrations. Used in making perfumes and as a solvent for nitrocellulose and vinyl resins.

Preparation methods

PreparationBy heating propionic and caproic acids over thorium oxide or by oxidation of ethyl amyl carbinol (3-octanol) (Arctander, 1969).

Upstream & downstream products

Related reactions

13 records
New reaction record
HRID 53411 reaction equation
HRID 53411As reactantuspto-grants-1997_04
HRID 152999 reaction equation
HRID 152999As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 232324 reaction equation
HRID 232324As reactantuspto-grants-1989_07
HRID 354622 reaction equation
HRID 354622As reactantuspto-grants-1983_03
HRID 395928 reaction equation
HRID 395928As productuspto-grants-2003_08
HRID 433952 reaction equation
HRID 433952As productuspto-grants-2003_12
HRID 653513 reaction equation
HRID 653513As productuspto-grants-1987_06
HRID 653514 reaction equation
HRID 653514As productuspto-grants-1987_06
Page 1 of 2

Compound notes

Loading…

On this pageBasic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
More actions
New noteNew reactionRequest quotes
Merck
14 · 14,6753
JECFA Number
290 · 290
BRN
1700021 · 1700021
Henry's Law Constant
4.3 · 4.3×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
Major Application
flavors and fragrances
Cosmetics Ingredients Functions
PERFUMING
InChI
1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
InChIKey
RHLVCLIPMVJYKS-UHFFFAOYSA-N
SMILES
CCCCCC(=O)CC
LogP
2.9 at · 2.9 at 32℃ and pH7
CAS DataBase Reference
106 · 106-68-3(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS)
3 · 3-OCTANONE
FDA UNII
79173 B4107 · 79173B4107
NIST Chemistry Reference
3 · 3-Octanone(106-68-3)
EPA Substance Registry System
Ethyl amyl ketone (106-68-3)
UNSPSC Code
41116107 · 41116107
NACRES
24 · NA.24
Symbol(GHS)
2 · GHS02,GHS07
Signal word
Warning
Hazard statements
315 · H315-H319-H226
Precautionary statements
501 · P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes
Xi
Risk Statements
10 · 10-36/37/38-36
Safety Statements
26 · 26-36-39-16
RIDADR
2271 · UN 2271
WGK Germany
1 · 1
RTECS
1485000 · RH1485000
Hazard Note
Irritant
TSCA
TSCA listed
HazardClass
3 · 3
PackingGroup
III
HS Code
29141900 · 29141900
Storage Class
3 · 3 - Flammable liquids
Hazard Classifications
3 Skin · Flam. Liq. 3Skin Irrit. 2
Hazardous Substances Data
106 · 106-68-3(Hazardous Substances Data)
Toxicity
500 mg/24H · skn-rbt 500 mg/24H MOD FCTXAV 12,715,74
REACH Registrations
Active

Upstream raw materials

3-OCTANON-l-OL3-Octanol4-Octanoln-Octane3-Methyl-2-heptanone2-Butanone1-Iodobutane

Downstream products

3-Octanoln-Amyl isopropyl ketone
Additional notes · 1 item

DefinitionChEBI: 3-octanone is a dialkyl ketone that is octane in which the two methylene protons at position 3 have been replaced by an oxo group. It has a role as a human urinary metabolite, an insect attractant, a fungal metabolite, an antifeedant, a plant metabolite and a biomarker. It derives from a hydride of an octane.