CAS 925-78-0 3-Nonanone (HCID 61235)

Overview

Nonan-3-one is a ketone.

Names & identifiers

Preferred name: 3-Nonanone
IUPAC: nonan-3-one
English name: 3-Nonanone
Molecular formula: C9H18O
Molecular weight: 142.24

Names & synonyms

3-NONANONEnonan-3-oneEthyl hexyl ketone3-Nonanone (natural)FEMA No. 3440UNII-00C380UHNL00C380UHNLFEMA 3440EINECS 213-125-23-NONANONE [FHFI]AI3-36117DTXSID1061289

Show more names

3-NONONE3-NonanonNonanon-3Nonan-3-on3-nonylone3-Nonanone>3-Nonanone,99%

3Nonanone (natural)RefChem:95071DTXCID9048801IYTXKIXETAELAV-UHFFFAOYSA-N925-78-0Ethyl n-hexyl ketonen-Hexyl ethyl ketoneMFCD00009541

Database identifiers

CAS: 925-78-0
PubChem CID: 61235
DTXSID: DTXSID1061289
ChEBI: CHEBI:179605
UNII: 00C380UHNL
EC Number: 213-125-2
Nikkaji: J121.213C

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 6
Heavy atoms: 10
Formal charge: 0
Complexity: 86.7

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]

SolventsSolvents -> Ketones (<C12)

SpringerMaterials PropertiesDensity

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.822-0.828 (20 °C)

Flavoring AgentsEU Flavoring substances

Physicochemical properties

Melting point: -8 °C · -8 °C
Boiling point: 187 · 187-188 °C (lit.)
Density: 0.821 g/mL · 0.821 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.42(lit.)
RTECS: 8227000 · RA8227000
FEMA: 3440 · 3440 | 3-NONANONE
FLAVIS Number: 7.113 · 07.113 | Nonan-3-one
Flash point: 154 °F · 154 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Practically insoluble in water, soluble in alcohol and Propylene glycol, miscible with oils.
form: liquid
color: Colorless to Light yellow
Specific Gravity: 0.84 · 0.84
Odor: 10 % · at 10.00 % in dipropylene glycol. fresh sweet jasmin spicy leaf herbal fruity
Odor Type: floral
JECFA Number: 294 · 294
BRN: 1700447 · 1700447
Henry's Law Constant: 5.1 · 5.1×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
Major Application: flavors and fragrances
Cosmetics Ingredients Functions: PERFUMING
InChI: 1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3
InChIKey: IYTXKIXETAELAV-UHFFFAOYSA-N
SMILES: CCCCCCC(=O)CC
LogP: 3.03 · 3.03
CAS DataBase Reference: 925 · 925-78-0(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): 3 · 3-NONANONE
EWG's Food Scores: 1 · 1
FDA UNII: 0 C380UHNL · 00C380UHNL
EPA Substance Registry System: 3 · 3-Nonanone (925-78-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 210 · P210-P280-P370+P378-P403+P235-P501-P210e-P280a-P370+P378a-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
RIDADR: 1993 · UN 1993 / PGIII
WGK Germany: 2 · 2
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 2914.19 · 2914.19.0000
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 1547 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: 3-Nonanone

Regulation (EC) No 1831/2003 (amended)

3-Nonanone: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 3-Nonanone: Environment tier I assessment

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Aldrich MSDS]

Hazard Classes and CategoriesEye Irrit. 2A (100%)

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Safety data

wgk: 2
tsca: TSCA listed
ridadr: UN 1993 / PGIII
hs_code: 2914.19.0000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H227
Precautionary statements: P210-P280-P370+P378-P403+P235-P501-P210e-P280a-P370+P378a-P501a

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Uses & manufacturing

UsesUsed as flavoring agent or adjuvant; [FDA]

Use Classification · 3 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information3-Nonanone: ACTIVE

Applications · 3 items

Description3-Nonanone has a pungent, leafy, herbaceous, and fruity odor. May be synthesized by prolonged boiling of 0-propionic acid triethyl ester with excess hexylmagnesium bromide in ether under a nitrogen atmosphere.

OccurrenceReported found in banana, passion fruit, cooked beef, lemon peel oil, thyme, butter, tea, chervil and crayfish

Uses3-Nonanone has been used as internal standard in determination of significant volatile components of pacharan (alcoholic beverage).

Preparation methods

PreparationBy prolonged boiling of o-propionic acid triethyl ester with excess hexylmagnesium bromide in ether under a nitrogen atmosphere

Suppliers62 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

Additional notes

DefinitionChEBI: Nonan-3-one is a ketone.

Related reactions

4 records

New reaction record

HRID 116288As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 566319As reactantuspto-grants-2001_01

HRID 989728As reactantuspto-grants-2002_10

HRID 1566683As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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Basic information