3,7-Dimethyl-6-octenoic acid

Name: 3,7-Dimethyl-6-octenoic acid
Brand: Jinan Shenghe Chemical Co., Ltd.
SKU: 160163

CAS 502-47-6C10H18O2MW 170.13 g/mol

3,7-Dimethyl-6-octenoic acid (CAS 502-47-6) — formula C10H18O2, molecular weight 170.13 g/mol.

Specifications

CAS Number502-47-6

Molecular FormulaC10H18O2

Molecular Weight170.13 g/mol

Melting Point257 °C

Boiling Point121.00 to 122.00 °C. @ 1.00 mm Hg

LogP3

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What this product is

3,7-Dimethyl-6-octenoic acid is a chemical compound with CAS registry number 502-47-6 and molecular formula C10H18O2 (molecular weight 170.13 g/mol).

Identification

CAS number: 502-47-6

Its molecular formula C10H18O2 comprises 10 C, 18 H, 2 O atoms.

Also known as: 3,7-Dimethyl-6-octenoic acid · citronellic acid

Frequently Asked Questions

What is the CAS number of 3,7-Dimethyl-6-octenoic acid?

The CAS registry number of 3,7-Dimethyl-6-octenoic acid is 502-47-6.

What is the molecular formula and molecular weight of 3,7-Dimethyl-6-octenoic acid?

Molecular formula C10H18O2, molecular weight 170.13 g/mol.

What other names is 3,7-Dimethyl-6-octenoic acid known by?

It is also registered under: 3,7-Dimethyl-6-octenoic acid, citronellic acid.

PubChem Public Data

Public-database records for 3,7-Dimethyl-6-octenoic acid (CAS 502-47-6), reproduced here for independent cross-checking.

Safety classification and hazard statements

Reported hazard statements	H311

H311 (> 99.9%): Toxic in contact with skin [Danger Acute toxicity, dermal]

P262, P264, P270, P280, P302+P352, P316, P321, P361+P364, P405, and P501 (click each P-code to see the statement)

Regulatory listings

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Floral No safety concern at current levels of intake when used as a flavouring agent

Physical description and handling notes

Liquid; [Sigma-Aldrich MSDS]
Solid
Colourless liquid; smokey, whisky aroma
slightly
Insoluble in glycerol, water; soluble in most fixed oils, propylene glycol
soluble (in ethanol)

Reported physical properties

沸点	121.00 to 122.00 °C. @ 1.00 mm Hg
沸点	121-122 °C (1 mm Hg)
熔点	257 °C
密度	0.920-0.926 (20 °C)
折射率	1.455-1.462

How this substance is indexed

CAS Registry Number	502-47-6
PubChem CID	10402
分子式	C10H18O2
分子量	170.13 g/mol
IUPAC 名称	3,7-dimethyloct-6-enoic acid
InChIKey	GJWSUKYXUMVMGX-UHFFFAOYSA-N
UNII（FDA）	1JJT408R87
ChEBI 编号	CHEBI:80507
FEMA 编号	3142
JECFA 编号	1221

Documented uses

Used as a flavoring agent; [FDA]
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
6-Octenoic acid, 3,7-dimethyl-: ACTIVE

Names this substance appears under

Citronellic acid; 3,7-dimethyloct-6-enoic acid; 502-47-6; 3,7-Dimethyl-6-octenoic acid; Rhodinolic acid; Rhodinic Acid; 6-OCTENOIC ACID, 3,7-DIMETHYL-; FEMA No. 3142; DTXSID1047106; 1JJT408R87; DTXCID9027106; CHEBI:80507; RefChem:577476; 207-939-7; Citronellate; 57030-77-0

Computed molecular descriptors

分子量	170.25
XLogP3	3
氢键供体数	1
氢键受体数	2
可旋转键数	5
精确质量	170.130679813
单同位素质量	170.130679813
拓扑极性表面积	37.3
重原子数	12
形式电荷	0

Database abstract

3,7-Dimethyl-6-octenoic acid is identified by CAS 502-47-6, molecular formula C10H18O2 and molecular weight 170.13 g/mol. UNII 1JJT408R87; ChEBI 80507; InChIKey GJWSUKYXUMVMGX-UHFFFAOYSA-N. 沸点: 121.00 to 122.00 °C. @ 1.00 mm Hg; 沸点: 121-122 °C (1 mm Hg); 熔点: 257 °C.

Source: PubChem / Wikidata; the batch COA governs where values differ.

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