2-Heptenoic acid

HCID 5282709
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Substructure searchFind similar structures

Basic information

CAS
10352-88-2
Standard SMILES
CCCC/C=C/C(=O)O
InChIKey
YURNCBVQZBJDAJ-AATRIKPKSA-N
Molecular formula
C7H12O2
Average molar mass
128.17 g/mol
Monoisotopic mass
128.08372962

Overview

2-heptenoic acid is a heptenoic acid with the double bond at position 2. It is a heptenoic acid and an alpha,beta-unsaturated monocarboxylic acid.

Names & identifiers

Preferred name
2-Heptenoic acid
IUPAC
(E)-hept-2-enoic acid
English name
2-Heptenoic acid
Molecular formula
C7H12O2
Molecular weight
128.17

Names & synonyms

2-HEPTENOIC ACID18999-28-5Hept-2-enoic acid(E)-Hept-2-enoic acid10352-88-2(E)-2-heptenoic acidtrans-2-Heptenoic acid2-Heptenoic acid, (2E)-(2E)-hept-2-enoic acid2-Heptenoic acid, trans-3-(n-butyl)acrylic acidHept-2-ensaeure
Show more names
Heptenoicacidtech(E)-2-HEPTENOICACIDRARECHEM AL BK 0163trans-2-Heptenoic acid, tech., 90%
Hept-2t-ensaeureEINECS 242-738-8hept-2t-enoic acid1IB74EZ67Valpha.beta-Heptensaeuretrans-Hept-2-ensaeuretrans-hept-2-enoic acidC7:1, n-5 trans

Database identifiers

CAS
10352-88-2、18999-28-5
PubChem CID
5282709
DTXSID
DTXSID80893639
ChEMBL
CHEMBL5273229
ChEBI
CHEBI:36152
UNII
1IB74EZ67V
EC Number
233-769-8、242-738-8
Nikkaji
J49.374K、J98.009I

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
4
Heavy atoms
9

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.968-0.978
Flavoring Agents · 2 items

EU Flavoring substances

EU Flavoring substances

Solubility · 2 items

Soluble in oils

Soluble (in ethanol)

Boiling Point · 2 items

224.00 to 228.00 °C. @ 760.00 mm Hg

224-228 °C

Physicochemical properties

Melting point
-19 °C · -19°C (estimate)
Boiling point
237.28 °C · 237.28°C (estimate)
Density
0 · 0,955 g/cm3
FLAVIS Number
8.123 · 08.123 | trans-2-Heptenoic acid
refractive index
1.4288 · 1.4288 (estimate)
FEMA
3920 · 3920 | (E)-2-HEPTENOIC ACID

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H290 (100%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 4 items

Chemical: 2-Heptenoic acid

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Heptenoic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesMet. Corr. 1 (100%)

Safety data

ridadr
3265
risk_code
34
safety_code
26-36/37/39

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

Use Classification · 2 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Suppliers17 total

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
吉良化学21-62165282 · [email protected]

Additional notes

DefinitionChEBI: A 2-heptenoic acid having the trans configuration.

Related reactions

20 records
New reaction record

Compound notes

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