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Home> Encyclopedia >Esters>Pharmaceutical Intermediates>Organic Intermediate
gamma-Nonanolactone structure
gamma-Nonanolactone structure

gamma-Nonanolactone

Iupac Name:5-pentyloxolan-2-one
CAS No.: 104-61-0
Molecular Weight:156.22214
Modify Date.: 2022-11-01 22:36
Introduction: Gamma-Nonalactone (5-Pentyloxolan-2-one) is a colorless to pale yellow clear oily liquid. It is found in bourbon whiskey, black currant berries, melon, papaya, pineapple, fresh blackberry, etc.1,2 It has a creamy and coconut-like odor.3 It is used as a flavoring agent in food to give coconut flavor. It is also a potential multi-species attractant lure for grain beetle pests.4 View more+
1. Names and Identifiers
1.1 Name
gamma-Nonanolactone
1.2 Synonyms

ALDEHYDE C-18 FEMA 2781 GAMMA-NONALACTONE GAMMA-NONANOIC LACTONE GAMMA-PELARGONOLACTONE G-NONALACTONE δ-n-Amylbutyrolactone

1.3 CAS No.
104-61-0
1.4 CID
7710
1.5 EINECS(EC#)
203-219-1
1.6 Molecular Formula
C9H16O2 (isomer)
1.7 Inchi
InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3
1.8 InChkey
OALYTRUKMRCXNH-UHFFFAOYSA-N
1.9 Canonical Smiles
CCCCCC1CCC(=O)O1
1.10 Isomers Smiles
CCCCCC1CCC(=O)O1
2. Properties
2.1 Density
0.976
2.1 Boiling point
243℃
2.1 Refractive index
1.446-1450
2.1 Flash Point
>110℃
2.1 Precise Quality
156.11500
2.1 PSA
26.30000
2.1 logP
2.27230
2.1 Solubility
9.22g/L(25 ºC)
2.2 Appearance
Colorless to Almost colorless clear liquid
2.3 Color/Form
COLORLESS TO VERY PALE, STRAW-YELLOW LIQUID
2.4 Decomposition
When heated to decomposition it emits acrid smoke and irritating fumes.
2.5 Odor
Strong odor reminiscent of coconut
2.6 PH
Acid value max: 2.0
2.7 Water Solubility
1:5 IN 50% ALC; 1:2 IN 60% ALC; INSOL IN WATER; SOL IN MOST COMMON ORGANIC SOLVENTS
Soluble in most fixed oils and mineral oil, practically insoluble in glycerol.
2.8 Spectral Properties
INDEX OF REFRACTION: 1.4460-1.4500 @ 20 DEG C
3. Safety and Handling
3.1 Risk Statements
S24/25-S22
3.1 Safety Statements
S22;S24/25
3.1 DisposalMethods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
3.2 RIDADR
NONH for all modes of transport
3.2 Safety Profile
Moderately toxic by ingestion. A skin irritant. Mutation data reported. Combustible liquid. When heated to decomposition it emits acrid smoke and irritating fumes. See also ALDEHYDES. gamma-Nonanolactone Preparation Products And Raw materials Raw materials
3.3 Formulations/Preparations
ASSAY: 97% MINIMUM (98%).
Technical, FCC
3.4 WGK Germany
1
3.4 RTECS
LU3675000
3.4 Report

COCONUT ALDEHYDE(104-61-0) is reported in EPA TSCA Inventory.

3.5 Safety

Safety Statements:?24/25-22
S24/25:Avoid contact with skin and eyes.?
S22:Do not breathe dust.
WGK Germany:?1
RTECS:?LU3675000
Moderately toxic by ingestion. A skin irritant. Mutation data reported. Combustible liquid. When heated to decomposition it emits acrid smoke and irritating fumes.

3.6 Specification

?Gamma-Nonanolactone , with CAS number of 104-61-0, can be called Nonanoicacid, 4-hydroxy-, g-lactone (6CI,7CI) ; (RS)-g-Nonalactone ; 4-Hydroxynonanoicacid lactone ; 4-Pentyl-butanolide ; 5-Pentyldihydro-2(3H)-furanone ; Dihydro-5-pentyl-2(3H)-furanone ; g-Amyl-g-butyrolactone ; g-Amylbutyrolactone ; g-Pentyl-g-butyrolactone .

3.7 Toxicity
1. ???

skn-rbt 500?mg/24H MLD

??? FCTXAV ?? Food and Cosmetics Toxicology. 13 (1975),681.
2. ???

dnr-bcs 20?mg/disc

??? OIGZSE ?? Osaka-shi Igakkai Zasshi. Journal of Osaka City Medical Association. 34 (1985),267.
3. ???

orl-rat LD50:6600?mg/kg

??? FCTXAV ?? Food and Cosmetics Toxicology. 13 (1975),681.
4. ???

orl-gpg LD50:3440?mg/kg

??? FCTXAV ?? Food and Cosmetics Toxicology. 2 (1964),327.
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

8. Computational chemical data
  • Molecular Weight: 156.22214g/mol
  • Molecular Formula: C9H16O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 156.115029749
  • Monoisotopic Mass: 156.115029749
  • Complexity: 132
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 26.3
  • Heavy Atom Count: 11
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGKyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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