Heptenoic acid

HCID 29373

Notes Reactions

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Basic information

CAS: 18999-28-5
Standard SMILES: CCCCC=CC(=O)O
InChIKey: YURNCBVQZBJDAJ-UHFFFAOYSA-N
Molecular formula: C7H12O2
Average molar mass: 128.17 g/mol
Monoisotopic mass: 128.08372962

Names & identifiers

Preferred name: Heptenoic acid
IUPAC: hept-2-enoic acid
English name: 2-Heptenoic acid
Molecular formula: C7H12O2
Molecular weight: 128.17

Names & synonyms

Heptenoic acidDTXSID6067090EINECS 246-912-4RefChem:145717DTXCID5037288CHEBI:36151246-912-425377-46-2heptaenoic acidSCHEMBL193589SCHEMBL3165885SCHEMBL3165888

Show more names

2-Heptenoic Acid (contains 3-Heptenoic Acid)2-heptyleneacid2-Heptenoic acidHEPT-2-ENOIC ACIDRARECHEM AL BK 01632-HEPTENOIC ACID 97%(2E)-2-Heptenoic acidTRANS-2-HEPTENOIC ACID2-HeptenoicAcid(contains3-HeptenoicAcid)>

SCHEMBL3908708SCHEMBL6912372SCHEMBL8918242XH1514DB-044723DS-013304NS00027878D90864

Database identifiers

CAS: 18999-28-5、25377-46-2
PubChem CID: 29373
DTXSID: DTXSID6067090
EC Number: 246-912-4

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 105

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Physicochemical properties

Boiling point: 122 °C · 122 °C / 11.5mmHg
Density: 0.95 · 0.95
FLAVIS Number: 8.083 · 08.083 | Hept-2-enoic acid
refractive index: 1.454 · 1.4540-1.4580
storage temp.: Inert atmosphere,Room Temperature
form: clear liquid
color: Colorless to Almost colorless
Odor: 1 % · at 1.00 % in propylene glycol. green grassy fruity ethereal
Odor Type: green
JECFA Number: 1373 · 1373
LogP: 2.186 · 2.186 (est)
CAS DataBase Reference: 18999 · 18999-28-5
Substances Added to Food (formerly EAFUS): -2 · (E)-2-HEPTENOIC ACID
EWG's Food Scores: 1 · 1
FDA UNII: 9306 E71N · KZ9306E71N
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 290 · H290-H314
Precautionary statements: 234 · P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501
RIDADR: 3265 · 3265
RTECS: 9650000 · MJ9650000
HS Code: 2916.19 · 2916.19.3000
HazardClass: 8 · 8
PackingGroup: III

Safety & regulation

Safety data

rtecs: MJ9650000
ridadr: 3265
hs_code: 2916.19.3000
Signal word: Danger
Symbol(GHS): GHS05
hazard_class: 8
packing_group: III
Hazard statements: H290-H314
Precautionary statements: P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationHeptenoic acid: INACTIVE

Applications · 1 item

Uses2-Heptenoic acid is an unsaturated fatty acid. It is a clear, colorless liquid with a strong odour, and is commonly used in the flavor and fragrance industry for its pungent, anise-like odor. In addition, it can be used as an intermediate in the synthesis of other organic compounds, including pharmaceuticals and agrochemicals. Its unique chemical properties make it an important ingredient in a variety of industrial applications, including food and beverage production, cosmetics and personal care products.