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Hept-3-en-2-one

HCID 14243
NotesReactions
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
1119-44-4
Standard SMILES
CCCC=CC(C)=O
InChIKey
JHHZQADGLDKIPM-UHFFFAOYSA-N
Molecular formula
C7H12O
Average molar mass
112.17 g/mol
Monoisotopic mass
112.088815

Overview

3-Hepten-2-one has been reported in Mentha spicata with data available.

Names & identifiers

Preferred name
Hept-3-en-2-one
IUPAC
hept-3-en-2-one
English name
3-HEPTEN-2-ONE
Molecular formula
C7H12O
Molecular weight
112.17

Names & synonyms

Hept-3-en-2-oneRefChem:783559HeptenoneSCHEMBL380479orb3023286SCHEMBL11248511AKOS028108381NS00021524F870448FEMA 3400(E)-hept-3-en-2-one3-HEPTEN-2-ONE USP/EP/BP
Show more names
3-HEPTEN-2-ONE3-Hepten-2-one>METHYL PENTENYL KETONECoconut ketone solutionVortioxetine Impurity 10 Monomer

Database identifiers

CAS
1119-44-4
PubChem CID
14243
DTXSID
DTXSID7061510
EC Number
214-278-8

Properties

Computed structural properties

XLogP
1.7
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
3
Heavy atoms
8
Formal charge
0
Complexity
92.6

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient
Density0.841-0.847
Flavoring AgentsEU Flavoring substances
Solubility · 2 items

slightly soluble in water; soluble in oils

Miscible at room temperature (in ethanol)

Boiling Point162 °C
Refractive Index1.439-1.448
Physical DescriptionColourless oily liquid; powerfull grassy-green pungent odour

Physicochemical properties

Boiling point
63 °C · 63°C 13mm
Density
0 · 0,86 g/cm3
refractive index
1.445 · 1.4450
FEMA

Safety & regulation

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

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 0.8% (11 of 1445) of reports.

Warning

H226 (99.2%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1445 reports by companies from 6 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesFlam. Liq. 3 (99.2%)

Safety data

wgk
3
tsca
TSCA listed
ridadr
1224
hs_code
2914199090
risk_code
10-11-36/37/38
Signal word
Warning
Symbol(GHS)
GHS02
hazard_code
F,Xi
safety_code
16-26
hazard_class
3
Storage Class
3 - Flammable liquids
packing_group
III
target organs
Respiratory system
Hazard statements

Chemistry & industry

Uses & manufacturing

Use ClassificationFlavoring Agents -> JECFA Flavorings Index
Applications · 3 items

Description3-Hepten-2-one is a kind of ketone derivative that can be used as a favoring and fragrance agents. 3-Hepten-2-one belongs to the family of Acryloyl Compounds. It has a powerful, green grassy and caraway odor. It can be used to supply a green note to fruity compositions. It has creamy flavor to be used as caraway, passion fruit and pineapple flavors. This ketone can provide lingering rich after- notes to dairy product such as custard, melted butter, creams and cheers. It is also useful in fatty nut application such as Brazil and pine nuts. It is also useful for the production of heptan-2-one.

OccurrenceReported found in (Byrsinoma crassifolia), red and green pepper, capsicum varieties, hop oil and roasted flbert

UsesIt is used in most dairy flavors to add greater depth. This ketone will add lingering rich after-notes, to many processed dairy products such as custard, melted butter, creams and cheeses (Brie, Gorgonzola and blue cheeses). Also beneficial in fatty nut applications (brazil and pine nuts, cashews). It is also used to produce Heptan-2-one.

Preparation methods · 1 item

PreparationBy reacting 1-pentyne with acetic anhydride to yield 3-heptyn-2-one, which is then converted to cis-3-hepten-2-one by partial catalytic hydrogenation; the trans-form is probably obtained from trans-2-hexenic acid treated with methyl lithium.

Upstream & downstream products

Upstream raw materials

trans-2-HexeneButyraldehyde

Related reactions

1 records
New reaction record
HRID 1792239 reaction equation
HRID 1792239As productuspto-grants-2006_07

Compound notes

Loading…

On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
3400 · 3400 | 3-HEPTEN-2-ONE
FLAVIS Number
7.105 · 07.105 | Hept-3-en-2-one
Flash point
49 °C · 49°C
storage temp.
2 · Storage temp. 2-8°C
form
clear liquid
color
Colorless to Light yellow to Light orange
Odor
10 % · at 10.00 % in dipropylene glycol. green grassy caraway
Odor Type
green
Water Solubility
Soluble in alcohol and slightly soluble in water(3087 mg/L @ 25°C (est.))
JECFA Number
1127 · 1127
BRN
1739239 · 1739239
InChI
1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+
InChIKey
JHHZQADGLDKIPM-AATRIKPKSA-N
SMILES
CCC\C=C\C(C)=O
LogP
1.63 · 1.63
CAS DataBase Reference
1119 · 1119-44-4(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS)
3 · 3-HEPTEN-2-ONE
FDA UNII
2 T5FJDO · TK02T5FJDO
EPA Substance Registry System
3 · 3-Hepten-2-one (1119-44-4)
UNSPSC Code
12164502 · 12164502
Symbol(GHS)
2 · GHS02
Signal word
Warning
Hazard statements
226 · H226
Precautionary statements
210 · P210-P240-P241-P280a-P303+P361+P353-P501a
target organs
Respiratory system
Hazard Codes
F,Xi
Risk Statements
10 · 10-11-36/37/38
Safety Statements
16 · 16-26
RIDADR
1224 · 1224
WGK Germany
3 · 3
TSCA
TSCA listed
HazardClass
3 · 3
PackingGroup
III
HS Code
2914199090 · 2914199090
Storage Class
3 · 3 - Flammable liquids
Hazard Classifications
2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
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)
H226
Limited Quantities
5.0 L (1.3 gallons) (liquid)
Excepted Quantities
Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications
Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Precautionary statements
P210-P240-P241-P280a-P303+P361+P353-P501a
3-Hexyne
1-Pentyne

Downstream products

5-(2-Ethylthio propyl)-1,3-cyclohexanedioneSethoxydim

Suppliers83 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
江苏普乐司生物科技有限公司0513-66017706 18551496367 · [email protected]
北京东华力拓科技发展有限公司010-88425576 · [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]
梯希爱(上海)化工贸易有限公司021-61109150 · [email protected]
杭州鼎欣生物科技有限公司0571-88194596 15558156576 · [email protected]
山东李比希生物医药科技有限公司17866677155 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [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]
TargetMol 中国(陶术生物)400-821-0310 15002144251 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13376591640 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
南京诺利斯医药科技有限公司13901585132 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
重庆星灿医药科技有限公司13594048950 19923294409 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
陕西晶和医药科技有限公司029-86062279 13324594253 · [email protected]
青岛海智微元生物科技有限公司18317699790 18317699790 · [email protected]
普善实业(陕西)有限公司029-81310890 18165209495 · [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]
九鼎化学(上海)科技有限公司4009209199 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
江西弗莱医药科技有限公司15870833005 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
北京大田丰拓化学技术有限公司010-60275820 13031183356 · [email protected]
BOC Sciences[email protected]
南京百安迈生物医药科技有限公司18066080842 13952020641 · [email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
杭州摩库生物医药科技有限公司400-711-5280 86-571-81025280 · [email protected]
上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
成都康巴斯生物科技有限公司18582381569 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
陕西缔都医药化工有限公司029-81154043 17391733319 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]

Additional notes

DefinitionChEBI: 3-Hepten-2-one is an enone.