Farnesal 分子结构式
HCID68150

Farnesal

3,7,11-trimethyldodeca-2,6,10-trienal

C15H24O220.35 g/molCAS 19317-11-4

IDENTITY

结构与身份

标准SMILES
CC(C)=CCCC(C)=CCCC(C)=CC=O
InChIKey
YHRUHBBTQZKMEX-UHFFFAOYSA-N
分子式
C15H24O
平均分子量
220.35 g/mol
单同位素质量
220.18271539

COMPUTED

结构计算性质

已同步
XLogP
4.9
极性表面积
17.1 Ų
氢键供体
0
氢键受体
1
可旋转键
7
重原子
16
形式电荷
0
复杂度
289

PROPERTIES

实验与物化性质

来源:PubChem
Density

0.890-0.900

Solubility

Insoluble in water; 50% soluble in heptane, triacetin

soluble (in ethanol)

Boiling Point

198-201 °C (8 mm Hg)

Refractive Index

1.494-1.504

Physical Description

Clear yellow liquid; floral or minty aroma

GHS

GHS分类

来源:PubChem
GHS Classification

This chemical does not meet GHS hazard criteria for 5.4% (77 of 1439) of reports.

Warning

H315 (94.6%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (91.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264, P272, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1439 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 77 of 1439 reports by companies.;There are 4 notifications provided by 1362 of 1439 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

HAZARDS

危害信息

来源:PubChem
Regulatory Information

Chemical: 2,6,10-Dodecatrienal, 3,7,11-trimethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

2,6,10-Dodecatrienal, 3,7,11-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and Categories

Skin Irrit. 2 (94.6%);Skin Sens. 1B (91.9%)

REGULATORY

法规信息

来源:PubChem
Regulatory Information

Chemical: 2,6,10-Dodecatrienal, 3,7,11-trimethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

2,6,10-Dodecatrienal, 3,7,11-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard

USES

用途与制造

来源:PubChem
IFRA Fragrance Standards

Farnesal

2,6,10-Dodecatrienal, 3,7,11-trimethyl-; 3,7,11-Trimethyl dodecatrien-2,6,10-al-1; 3,7,11-Trimethyl-2,6,10-dodecatrienal; 3,7,11-Trimethyldodeca-2,6,10-trienal

IFRA_STD_202.pdf

49

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Restriction: This material should be used only in the limited quantity as stated in the Standard

Use Classification

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information

2,6,10-Dodecatrienal, 3,7,11-trimethyl-: ACTIVE

Restriction Limits in the Finished Product (%)

0.11 [Products applied to the lips]

0.032 [Products applied to the axillae]

0.11 [Products applied to the face/body using fingertips]

0.6 [Products related to fine fragrances]

0.15 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]

0.15 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]

ALIASES

名称与别名

共 21 条
3,7,11-trimethyldodeca-2,6,10-trienalDTXSID80862062CHEBI:24012R265G157TQRefChem:921468FEMA NO. 4019DTXCID00810883242-957-919317-11-42,6,10-Dodecatrienal, 3,7,11-trimethyl-3,7,11-Trimethyl-2,6,10-dodecatrienalFarnesalFarnesone2,6,10-trimethyl-2,6,10-dodecatrien-12-alSCHEMBL379953SCHEMBL530928DB-087246NS00012479NS000860263,7,11-trimethyldodeca-2,6,10-trien-1-al

REACTIONS

参与反应

16
HRID 108720 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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HRID 172711 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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HRID 286301 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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HRID 297013 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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HRID 354619 反应方程式

uspto-grants-1983_03 · 10.6084/m9.figshare.5104873.v1 · US04376068

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HRID 543473 反应方程式

uspto-grants-1984_05 · 10.6084/m9.figshare.5104873.v1 · US04446125

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HRID 666232 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

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HRID 799080 反应方程式

Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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