Basic information
- CAS
4312-99-6- Standard SMILES
C=CC(=O)CCCCC- InChIKey
KLTVSWGXIAYTHO-UHFFFAOYSA-N- Molecular formula
- C8H14O
- Average molar mass
- 126.2 g/mol
- Monoisotopic mass
- 126.10446507
Overview
1-Octen-3-one is an olefinic compound. It is functionally related to an acrylic acid.
Names & identifiers
- Preferred name
- 1-Octen-3-one
- IUPAC
- oct-1-en-3-one
- English name
- 1-Octen-3-one
- Molecular formula
- C8H14O
- Molecular weight
- 126.2
Names & synonyms
1-OCTEN-3-ONEOct-1-en-3-one4312-99-6Vinyl amyl ketoneAmyl vinyl ketoneFEMA No. 3515DTXSID50471627LT7Z4Q9XRDTXCID3027162RefChem:76779224-327-5Pentyl vinyl ketone
Show more names
-octen-3-one1-OCLen-3-one7-Octene-6-one1-Octen-3-one>
n-pentyl vinyl ketoneMFCD000365581-octene-3-oneOcten-3-one, 11-Octen-3-one, 96%FEMA 35151-Octen-3-one, analytical standardAKOS007930624
Database identifiers
- CAS
4312-99-6- PubChem CID
- 61346
- DTXSID
DTXSID5047162- ChEMBL
CHEMBL3186486- ChEBI
CHEBI:88900- UNII
- 7LT7Z4Q9XR
- EC Number
- 224-327-5
- Nikkaji
- J126.519I
Properties
Computed structural properties
- XLogP
- 2.4
- 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
- 94.7
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aliphatic Ketones, Other
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
FragrancesFragrance Ingredient (1-Octen-3-one) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.813-0.819
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; miscible in oils
Miscible at room temperature (in ethanol)
Boiling Point
59.00 to 60.00 °C. @ 16.00 mm Hg
37-38 °C (1.9-2.3 mm Hg)
Refractive Index1.428-1.439
Physical Description
Colorless liquid; [Alfa Aesar MSDS]
Colourless liquid; mushroom odour
Physicochemical properties
- Boiling point
- 174 · 174-182 °C
- Density
- 0.833 g/mL · 0.833 g/mL at 25 °C
- refractive index
- 20 · n20/D 1.4359
- FEMA
- 3515 · 3515 | 1-OCTEN-3-ONE
- FLAVIS Number
- 7.081 · 07.081 | Oct-1-en-3-one
- Flash point
- 145 °F · 145 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Oil
- color
- Colourless
- Odor
- 1 % · at 1.00 % in dipropylene glycol. herbal mushroom earthy musty dirty
- Odor Type
- earthy
- biological source
- synthetic
- JECFA Number
- 1148 · 1148
- BRN
- 1700905 · 1700905
- Stability
- Light Sensitive
- InChI
- 1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3
- InChIKey
- KLTVSWGXIAYTHO-UHFFFAOYSA-N
- SMILES
- CCCCCC(=O)C=C
- LogP
- 2.17 · 2.17
- CAS DataBase Reference
- 4312 · 4312-99-6(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 1 · 1-OCTEN-3-ONE
- FDA UNII
- 7 LT7Z4Q9XR · 7LT7Z4Q9XR
- NIST Chemistry Reference
- 1 · 1-Octen-3-one(4312-99-6)
- EPA Substance Registry System
- 1 · 1-Octen-3-one (4312-99-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H317
- Precautionary statements
- 261 · P261-P264-P270-P280-P301+P312-P302+P352
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36/37/38-52/53-36/38
- Safety Statements
- 26 · 26-36-61
- RIDADR
- 2810 · UN 2810 6.1/PG 3
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29142990 · 29142990
- Storage Class
- 10 · 10 - Combustible liquids
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1594 reports by companies from 7 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1-Octen-3-one
Regulation (EC) No 1831/2003 (amended)
1-Octen-3-one: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May polymerize; A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (97.2%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2810 6.1/PG 3
- hs_code
- 29142990
- risk_code
- 22-36/37/38-52/53-36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36-61
- hazard_class
- 3
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H302-H315-H317
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P261-P264-P270-P280-P301+P312-P302+P352
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1-Octen-3-one: ACTIVE
Applications
OccurrenceReported found in cooked artichoke, cider, fish, matsutake, milk, peas, soya bean, mushrooms, potatoes, orange juice, tomato and passion fruit.
Uses1-Octen-3-one is a volatile unsaturated ketone that has a strong mushroom-like odour. 1-Octen-3-one is also a flavour component of the Agaricus bisporus mushroom and is used in a variety of food products.
General Description1-Octen-3-one is also known as "mushroom alcohol". It is a C8 aliphatic volatile compound, a component of essential oils of various plants including Origanum vulgare, L. lopez-palacii, Phyllanthus emblica and Scutellaria barbata. 1-Octen-3-one is a vital food additive with a characteristic mushroom odor. Various studies also demonstrate the antimicrobial activity of this natural product.
Preparation methods
Preparation1-Octen-3-one was prepared by refluxing in ethyl acetate solvent for 16 hours using 1-octen-3-ol as a raw material and 2-iodobenzoic acid as an oxidant, with a yield of 79%.
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]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [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]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海弘顺生物科技有限公司15901914505 · [email protected]
Syntechem Co.,Ltd[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]
Cangzhou Wanyou New Material Technology Co.,Ltd18631714998 · [email protected]
石家庄利达化学品有限公司+86 (311) 8573-7996 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
吉良化学21-62165282 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
苏州启航生物科技有限公司18662190603;18151111370 · [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]
青岛保税区鲁联国际贸易有限公司0532-83893697 18561902820 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
武汉普洛夫生物科技有限公司17612776928 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
南京多隆生物科技有限公司18905173768 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [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]
石家庄通洋进出口有限公司[email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
上海博熠生物医药科技有限公司021-021-54331997 18321536537 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
南京世洲生物科技有限公司025-85563444 18351873721 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
南京熙朗化工产品有限公司18936048580 · [email protected]
南京择优新材料科技有限公司173-40521416 17340521416 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
湖北阡陌生物科技有限公司0711-3812399 18062309155 · [email protected]
武汉市承天精细化工有限公司18164098996 · [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]
上海超岚化工科技中心（原上海巢莱）0-2022843681 15618226720 · [email protected]
广东翁江化学试剂有限公司0751-2886750 13927877953 · [email protected]
Additional notes
DefinitionChEBI: 1-Octen-3-one is an olefinic compound. It is functionally related to an acrylic acid.
Related reactions
13 records
Compound notes
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