Basic information
- CAS
112-44-7- Standard SMILES
CCCCCCCCCCC=O- InChIKey
KMPQYAYAQWNLME-UHFFFAOYSA-N- Molecular formula
- C11H22O
- Average molar mass
- 170.29 g/mol
- Monoisotopic mass
- 170.16706532
Overview
Undecanal is a saturated fatty aldehyde formally arising from reduction of the carboxylic acid group of undecanoic acid. It is a component of essential oils from citrus plants like Citrus reticulata. It has a role as a volatile oil component, an antimycobacterial drug and a plant metabolite. It is a n-alkanal, a saturated fatty aldehyde and a medium-chain fatty aldehyde. It is a tautomer of an undec-1-en-1-ol.
Names & identifiers
- Preferred name
- Undecanal
- IUPAC
- undecanal
- English name
- Undecanal
- Molecular formula
- C11H22O
- Molecular weight
- 170.29
Names & synonyms
UNDECANAL112-44-7Undecyl aldehydeUndecanaldehyden-UndecanalUndecylic aldehyde1-UndecanalHendecanalHendecanaldehydeUndecylaldehyden-Undecyl aldehydeC11 aldehyde
Show more names
ALDEHYDE C-11ALDEHYDE C-11 UNDECYLICFEMA 3092UndecanylaldehydeUndecal
FEMA No. 3092Undecanone, alpha-B6P0A9PSHNDTXSID4021688DTXCID901688NSC-22578CHEBI:46202RefChem:193068
Database identifiers
- CAS
112-44-7- PubChem CID
- 8186
- DTXSID
DTXSID4021688- ChEMBL
CHEMBL1236576- ChEBI
CHEBI:46202- UNII
- B6P0A9PSHN
- EC Number
- 203-972-6
- Nikkaji
- J61.748B
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 9
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 89
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aldehydes
DrugsPharmaceuticals -> Listed in ZINC15
LipidsFatty Acyls [FA] -> Fatty aldehydes [FA06]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Undecanal) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.825-0.832
Flavoring AgentsEU Flavoring substances
Solubility
soluble in most fixed oils, propylene glycol; insoluble in glycerol, water
1 ml in 5 ml of 70% alcohol (in ethanol)
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point
109.00 to 115.00 °C. @ 5.00 mm Hg
223 °C
Melting Point-4 °C
Physicochemical properties
- Melting point
- -2 °C · -2 °C (lit.)
- Boiling point
- 109 · 109-115 °C/5 mmHg (lit.)
- Density
- 0.825 g/mL · 0.825 g/mL at 25 °C (lit.)
- vapor density
- 5.94 · 5.94 (vs air)
- vapor pressure
- 38 Pa · 38Pa at 20℃
- FEMA
- 3092 · 3092 | UNDECANAL
- refractive index
- 20 · n20/D 1.4322(lit.)
- FLAVIS Number
- 5.034 · 05.034 | Undecanal
- Flash point
- 205 °F · 205 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- color
- Colorless to Light yellow
- Odor
- 1 % · at 1.00 % in dipropylene glycol. waxy soapy floral aldehydic citrus green fatty fresh laundry
- Odor Type
- aldehydic
- explosive limit
- 0.7 % · 0.7%(V)
- biological source
- synthetic
- Water Solubility
- Soluble in dipropylene glycol, fixed oils, propylene glycol and water (14.27 mg/L at 25°C)
- Sensitive
- Air Sensitive
- JECFA Number
- 107 · 107
- BRN
- 1753213 · 1753213
- Henry's Law Constant
- 7 · 7.0×10-3 mol/(m3Pa) at 25℃, Yaws (2003)
- Dielectric constant
- 2 · 2.0(20℃)
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3
- InChIKey
- KMPQYAYAQWNLME-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCC=O
- LogP
- 4.8 at · 4.8 at 20℃
- CAS DataBase Reference
- 112 · 112-44-7(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- UNDECANAL
- FDA UNII
- 6 P0A9PSHN · B6P0A9PSHN
- NIST Chemistry Reference
- Undecanal(112-44-7)
- EPA Substance Registry System
- Undecanal (112-44-7)
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227-H315
- Precautionary statements
- 210 e-P280a-P370+P378a-P403+P235-P501a · P210e-P280a-P370+P378a-P403+P235-P501a
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38-38
- Safety Statements
- 26 · 26
- WGK Germany
- 1 · 1
- RTECS
- 1500000 · YQ1500000
- TSCA
- TSCA listed
- HS Code
- 2912.19 · 2912.19.5000
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 · Skin Irrit. 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (84%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1877 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Undecanal
Undecanal is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Undecanal are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 22-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10847
Undecanal: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A mild skin irritant; [RTECS] n-Alkyl Aldehydes: Category members and supporting chemicals demonstrate skin and eye irritation; No evidence of skin sensitization; Low acute toxicity by dermal and oral exposure; Moderate acute inhalation toxicity; Moderate to high toxicity by repeated inhalation exposures; Moderate toxicity by repeated-dose oral administration; Low hazards for reproductive and developmental toxicity; [EPA ChAMP: Hazard Characterization] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (84%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- YQ1500000
- hs_code
- 2912.19.5000
- risk_code
- 36/37/38-38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227-H315
- REACH Registrations
- Active
- Hazard Classifications
- Skin Irrit. 2
- Precautionary statements
- P210e-P280a-P370+P378a-P403+P235-P501a
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
UsesUsed as flavoring agent or adjuvant; [FDA]
U.S. Production2023: 10,000,000 - <25,000,000 lb
Consumer UsesFragrance
Industry UsesIntermediate
Household ProductsInformation on 13 consumer products that contain Undecanal in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Undecanal: ACTIVE
Applications
OccurrenceReported found in essential oils of citrus peels, lemon, caviar, cooked beef, chicken, lamb, pork, coriander leaf, cucumber, fish, grapefruit juice, apple, orange juice, bilberry, cranberry, raspberry, blackberry, carrot, celery, baked potato, Gruyere cheese, Russian cheese, butter, milk, fatty fish, hop oil, beer, cognac, tea, peanut oil, pecan, starfruit, coriander seed, rice, calamus, buckwheat, red sage, loganberry and maté.
UsesPerfumery, flavors.
UsesUndecanal is a flavoring agent that is a liquid, colorless or pale yellow, with a sweet odor. it is soluble in most fixed oils, mineral oil, and propylene glycol; insoluble in glycerin. it is obtained by chemical synthesis. it is also termed aldehyde c-11 undecyclic and n-undecyl aldehyde.
General DescriptionUndecanal is a volatile flavor compound identified in grapefruit oil and orange essential oil. It is used as a pharmaceutical intermediate.
Preparation methods
PreparationUsually prepared by oxidation of the corresponding alcohol or reduction of the corresponding acid.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
Syntechem Co.,Ltd[email protected]
南通萧畅医药贸易有限公司0513-82104991 18862997351 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
山东洛克化工有限公司17653113209 13065062079 · [email protected]
吉良化学21-62165282 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
上海比阳实业有限公司+86-15021878111 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
武汉普洛夫生物科技有限公司17612776928 · [email protected]
吉水县益康天然香料油提炼厂0796-8128936 19070600085
上海将来实业股份有限公司021-61552785 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
康迪斯化工(湖北)有限公司13343438265 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
北京建强伟业科技有限公司（FUSION弗珍试剂品牌）0531-88924771 15614660963 · [email protected]
泰安嘉岳生物化工有限公司15318151873 · [email protected]
山东智尚新材料有限公司+8617653113209 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
郑州阿尔法化工有限公司0371-53765687 18937137882 · [email protected]
成都润泽本土化工有限公司028-88469284 18000562381 · [email protected]
上海西陇生化科技有限公司021-52907766-8042
上海源叶生物科技有限公司13636370518 · [email protected]
上海西格生物科技有限公司021-57810052 18930344717 · [email protected]
武汉市承天精细化工有限公司18164098996 · [email protected]
湖北齐飞医药化工有限公司027-59322506 18071128681 · [email protected]
武汉克米克生物医药技术有限公司027-13163388153 13163388153 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
Additional notes
DefinitionChEBI: Undecanal is a saturated fatty aldehyde formally arising from reduction of the carboxylic acid group of undecanoic acid. It is a component of essential oils from citrus plants like Citrus reticulata. It has a role as an antimycobacterial drug, a volatile oil component and a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It is a tautomer of an undec-1-en-1-ol.
Related reactions
23 records
Compound notes
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